2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide

C30H26FN5O3 — CID 167529029

About 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide

2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide (PubChem CID 167529029) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
• PubChem CID: 167529029
• Molecular Formula: C30H26FN5O3
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
• SMILES: CC1CCCOc2c(C(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)c(-c3ccccc3F)nn21
• InChI: InChI=1S/C30H26FN5O3/c1-18-10-9-17-39-30-24(26(35-36(18)30)20-13-5-7-15-22(20)31)28(37)34-27-29(38)32-23-16-8-6-14-21(23)25(33-27)19-11-3-2-4-12-19/h2-8,11-16,18,27H,9-10,17H2,1H3,(H,32,38)(H,34,37)/t18?,27-/m1/s1
• InChIKey: ZGSUDEGQTWNUMM-MKAWVKDUSA-N
• XLogP: 4.97
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The IUPAC name of 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide (CID 167529029) is 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide.

What is the SMILES notation for 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The canonical SMILES for 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide is CC1CCCOc2c(C(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)c(-c3ccccc3F)nn21.

What is the InChIKey of 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The InChIKey is ZGSUDEGQTWNUMM-MKAWVKDUSA-N. The full InChI is InChI=1S/C30H26FN5O3/c1-18-10-9-17-39-30-24(26(35-36(18)30)20-13-5-7-15-22(20)31)28(37)34-27-29(38)32-23-16-8-6-14-21(23)25(33-27)19-11-3-2-4-12-19/h2-8,11-16,18,27H,9-10,17H2,1H3,(H,32,38)(H,34,37)/t18?,27-/m1/s1.

What are the key properties of 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-8-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide is sourced from PubChem (CID 167529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).