1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C27H39N5O5 — CID 54632007

About 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 54632007) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• PubChem CID: 54632007
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• SMILES: CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C
• InChI: InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24-/m0/s1
• InChIKey: BVCIWUWSCCLIPT-SRGWNRLKSA-N
• XLogP: 4.15
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The IUPAC name of 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 54632007) is 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

What is the SMILES notation for 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The canonical SMILES for 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea is CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The InChIKey is BVCIWUWSCCLIPT-SRGWNRLKSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24-/m0/s1.

What are the key properties of 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 513.64 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 54632007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).