N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane

C33H35F6N9O2 — CID 176974630

About N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane

N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane (PubChem CID 176974630) has the molecular formula C33H35F6N9O2 and a molecular weight of 703.69 g/mol. Its IUPAC name is N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane.

Molecular Properties

• Compound Name: N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane
• PubChem CID: 176974630
• Molecular Formula: C33H35F6N9O2
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.28
• IUPAC Name: N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane
• SMILES: C/N=C1/c2c(nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2NC=O)OC[C@H](C)N1C(C)c1cc(F)cnc1N.FC1CC2CCN2C1
• InChI: InChI=1S/C27H25F5N8O2.C6H10FN/c1-11-5-17-16(8-37-39-17)18(20(11)27(30,31)32)23-21(29)22(36-10-41)19-25(34-4)40(12(2)9-42-26(19)38-23)13(3)15-6-14(28)7-35-24(15)33;7-5-3-6-1-2-8(6)4-5/h5-8,10,12-13H,9H2,1-4H3,(H2,33,35)(H,37,39)(H,36,38,41);5-6H,1-4H2/b34-25-;/t12-,13?;/m0./s1
• InChIKey: VUJQORRZMOHRTB-XTCDTTCFSA-N
• XLogP: 5.80
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane?

The IUPAC name of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane (CID 176974630) is N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane.

What is the SMILES notation for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane?

The canonical SMILES for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane is C/N=C1/c2c(nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2NC=O)OC[C@H](C)N1C(C)c1cc(F)cnc1N.FC1CC2CCN2C1.

What is the InChIKey of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane?

The InChIKey is VUJQORRZMOHRTB-XTCDTTCFSA-N. The full InChI is InChI=1S/C27H25F5N8O2.C6H10FN/c1-11-5-17-16(8-37-39-17)18(20(11)27(30,31)32)23-21(29)22(36-10-41)19-25(34-4)40(12(2)9-42-26(19)38-23)13(3)15-6-14(28)7-35-24(15)33;7-5-3-6-1-2-8(6)4-5/h5-8,10,12-13H,9H2,1-4H3,(H2,33,35)(H,37,39)(H,36,38,41);5-6H,1-4H2/b34-25-;/t12-,13?;/m0./s1.

What are the key properties of N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane?

N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane has a molecular weight of 703.69 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide;3-fluoro-1-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 176974630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).