4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde

C93H91F3N14O15 — CID 159385056

About 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde

4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde (PubChem CID 159385056) has the molecular formula C93H91F3N14O15 and a molecular weight of 1701.83 g/mol. Its IUPAC name is 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde
• PubChem CID: 159385056
• Molecular Formula: C93H91F3N14O15
• Molecular Weight: 1701.83 g/mol
• Exact Mass: 1700.67
• IUPAC Name: 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde
• SMILES: Cc1cc(-c2ccnc(N)c2N)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.Cc1cc(-c2ccnc(N)c2[N+](=O)[O-])ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.Cc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.O=Cc1ccc(OCC(O)CO)cn1
• InChI: InChI=1S/C34H32FN5O5.C25H23FN4O4.C25H25FN4O2.C9H11NO4/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41;1-14-10-16(19-6-7-28-24(27)23(19)30(32)33)4-5-17(14)13-29-8-9-34-21-12-18(15-2-3-15)11-20(26)22(21)25(29)31;1-14-10-16(19-6-7-29-24(28)23(19)27)4-5-17(14)13-30-8-9-32-21-12-18(15-2-3-15)11-20(26)22(21)25(30)31;11-4-7-1-2-9(3-10-7)14-6-8(13)5-12/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39);4-7,10-12,15H,2-3,8-9,13H2,1H3,(H2,27,28);4-7,10-12,15H,2-3,8-9,13,27H2,1H3,(H2,28,29);1-4,8,12-13H,5-6H2
• InChIKey: LLJSVDNMBCDVKV-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 419.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.83
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde?

The IUPAC name of 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde (CID 159385056) is 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde.

What is the SMILES notation for 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde?

The canonical SMILES for 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde is Cc1cc(-c2ccnc(N)c2N)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.Cc1cc(-c2ccnc(N)c2[N+](=O)[O-])ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.Cc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.O=Cc1ccc(OCC(O)CO)cn1.

What is the InChIKey of 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde?

The InChIKey is LLJSVDNMBCDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5.C25H23FN4O4.C25H25FN4O2.C9H11NO4/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41;1-14-10-16(19-6-7-28-24(27)23(19)30(32)33)4-5-17(14)13-29-8-9-34-21-12-18(15-2-3-15)11-20(26)22(21)25(29)31;1-14-10-16(19-6-7-29-24(28)23(19)27)4-5-17(14)13-30-8-9-32-21-12-18(15-2-3-15)11-20(26)22(21)25(30)31;11-4-7-1-2-9(3-10-7)14-6-8(13)5-12/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39);4-7,10-12,15H,2-3,8-9,13H2,1H3,(H2,27,28);4-7,10-12,15H,2-3,8-9,13,27H2,1H3,(H2,28,29);1-4,8,12-13H,5-6H2.

What are the key properties of 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde?

4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde has a molecular weight of 1701.83 g/mol, XLogP of 13.28, 23 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-(2,3-diamino-4-pyridinyl)-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;5-(2,3-dihydroxypropoxy)pyridine-2-carbaldehyde is sourced from PubChem (CID 159385056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).