N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

C26H24FN7O2 — CID 139581271

About N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581271) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
• PubChem CID: 139581271
• Molecular Formula: C26H24FN7O2
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2nnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C26H24FN7O2/c1-14-9-19(27)18(10-22(14)33-11-21(28-13-33)15-5-6-15)26(35)29-20-4-2-3-17-24(20)36-12-23(16-7-8-16)34-25(17)30-31-32-34/h2-4,9-11,13,15-16,23H,5-8,12H2,1H3,(H,29,35)/t23-/m0/s1
• InChIKey: BIZYJUFWIFFFED-QHCPKHFHSA-N
• XLogP: 4.45
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?

The IUPAC name of N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (CID 139581271) is N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.

What is the SMILES notation for N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?

The canonical SMILES for N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2nnnc2-3)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?

The InChIKey is BIZYJUFWIFFFED-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-14-9-19(27)18(10-22(14)33-11-21(28-13-33)15-5-6-15)26(35)29-20-4-2-3-17-24(20)36-12-23(16-7-8-16)34-25(17)30-31-32-34/h2-4,9-11,13,15-16,23H,5-8,12H2,1H3,(H,29,35)/t23-/m0/s1.

What are the key properties of N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?

N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 485.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).