1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea

C23H36N4O5 — CID 54632594

About 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea

1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (PubChem CID 54632594) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
• PubChem CID: 54632594
• Molecular Formula: C23H36N4O5
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.27
• IUPAC Name: 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O
• InChI: InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21+/m0/s1
• InChIKey: FGFJNWQPGUBCRY-CKJXQJPGSA-N
• XLogP: 2.57
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?

The IUPAC name of 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (CID 54632594) is 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea.

What is the SMILES notation for 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?

The canonical SMILES for 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O.

What is the InChIKey of 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?

The InChIKey is FGFJNWQPGUBCRY-CKJXQJPGSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21+/m0/s1.

What are the key properties of 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?

1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea has a molecular weight of 448.56 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea is sourced from PubChem (CID 54632594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).