(10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

C35H39N7O5 — CID 162627849

About (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

(10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162627849) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

Molecular Properties

• Compound Name: (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• PubChem CID: 162627849
• Molecular Formula: C35H39N7O5
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.30
• IUPAC Name: (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• SMILES: C[C@@H]1NC(=O)CN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
• InChI: InChI=1S/C35H39N7O5/c1-25-34-38-33(26-9-3-2-4-10-26)39-42(34)18-20-46-29-13-7-12-27(21-29)35(45)36-15-8-16-41(23-31(43)37-25)32(44)24-40-17-19-47-30-14-6-5-11-28(30)22-40/h2-7,9-14,21,25H,8,15-20,22-24H2,1H3,(H,36,45)(H,37,43)/t25-/m0/s1
• InChIKey: YDKVRWHEZJHNBL-VWLOTQADSA-N
• XLogP: 3.06
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The IUPAC name of (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162627849) is (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

What is the SMILES notation for (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The canonical SMILES for (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is C[C@@H]1NC(=O)CN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.

What is the InChIKey of (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The InChIKey is YDKVRWHEZJHNBL-VWLOTQADSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-25-34-38-33(26-9-3-2-4-10-26)39-42(34)18-20-46-29-13-7-12-27(21-29)35(45)36-15-8-16-41(23-31(43)37-25)32(44)24-40-17-19-47-30-14-6-5-11-28(30)22-40/h2-7,9-14,21,25H,8,15-20,22-24H2,1H3,(H,36,45)(H,37,43)/t25-/m0/s1.

What are the key properties of (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

(10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 637.74 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162627849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).