N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide

C27H31N5O6 — CID 165420363

About N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 165420363) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• PubChem CID: 165420363
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• SMILES: COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)CCn1cnc3ccccc3c1=O)CCCCNC2=O
• InChI: InChI=1S/C27H31N5O6/c1-37-18-9-10-20-23(16-18)38-15-13-29-26(35)22(8-4-5-12-28-25(20)34)31-24(33)11-14-32-17-30-21-7-3-2-6-19(21)27(32)36/h2-3,6-7,9-10,16-17,22H,4-5,8,11-15H2,1H3,(H,28,34)(H,29,35)(H,31,33)/t22-/m0/s1
• InChIKey: ZMVWLCODYNZOLG-QFIPXVFZSA-N
• XLogP: 1.39
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 165420363) is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

What is the SMILES notation for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The canonical SMILES for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)CCn1cnc3ccccc3c1=O)CCCCNC2=O.

What is the InChIKey of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The InChIKey is ZMVWLCODYNZOLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-37-18-9-10-20-23(16-18)38-15-13-29-26(35)22(8-4-5-12-28-25(20)34)31-24(33)11-14-32-17-30-21-7-3-2-6-19(21)27(32)36/h2-3,6-7,9-10,16-17,22H,4-5,8,11-15H2,1H3,(H,28,34)(H,29,35)(H,31,33)/t22-/m0/s1.

What are the key properties of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 521.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 165420363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).