(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone

C31H39N5O6 — CID 133075155

About (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone

(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone (PubChem CID 133075155) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone.

Molecular Properties

• Compound Name: (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
• PubChem CID: 133075155
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
• SMILES: CC(C)[C@H]1NC(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCc3ccccc3CC2)NC(=O)c2ccccc2OCCNC1=O
• InChI: InChI=1S/C31H39N5O6/c1-20(2)28-30(40)32-14-17-42-25-11-7-6-10-23(25)29(39)33-24(18-27(38)35(3)19-26(37)34-28)31(41)36-15-12-21-8-4-5-9-22(21)13-16-36/h4-11,20,24,28H,12-19H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)/t24-,28+/m0/s1
• InChIKey: HJSQZFZKIZJKNR-RBJSKKJNSA-N
• XLogP: 0.91
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone?

The IUPAC name of (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone (CID 133075155) is (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone.

What is the SMILES notation for (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone?

The canonical SMILES for (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone is CC(C)[C@H]1NC(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCc3ccccc3CC2)NC(=O)c2ccccc2OCCNC1=O.

What is the InChIKey of (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone?

The InChIKey is HJSQZFZKIZJKNR-RBJSKKJNSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-20(2)28-30(40)32-14-17-42-25-11-7-6-10-23(25)29(39)33-24(18-27(38)35(3)19-26(37)34-28)31(41)36-15-12-21-8-4-5-9-22(21)13-16-36/h4-11,20,24,28H,12-19H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)/t24-,28+/m0/s1.

What are the key properties of (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone?

(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone has a molecular weight of 577.68 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone is sourced from PubChem (CID 133075155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).