1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

C27H38N4O4 — CID 166788415

About 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (PubChem CID 166788415) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• PubChem CID: 166788415
• Molecular Formula: C27H38N4O4
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.29
• IUPAC Name: 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OCCN(Cc2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C27H38N4O4/c1-19(2)28-27(33)29-22-11-12-24-23(15-22)26(32)30(4)18-25(34-5)20(3)16-31(13-14-35-24)17-21-9-7-6-8-10-21/h6-12,15,19-20,25H,13-14,16-18H2,1-5H3,(H2,28,29,33)/t20-,25-/m0/s1
• InChIKey: HGHMHTTXFGOFFE-CPJSRVTESA-N
• XLogP: 3.83
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (CID 166788415) is 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OCCN(Cc2ccccc2)C[C@@H]1C.

What is the InChIKey of 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

The InChIKey is HGHMHTTXFGOFFE-CPJSRVTESA-N. The full InChI is InChI=1S/C27H38N4O4/c1-19(2)28-27(33)29-22-11-12-24-23(15-22)26(32)30(4)18-25(34-5)20(3)16-31(13-14-35-24)17-21-9-7-6-8-10-21/h6-12,15,19-20,25H,13-14,16-18H2,1-5H3,(H2,28,29,33)/t20-,25-/m0/s1.

What are the key properties of 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea has a molecular weight of 482.63 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,8R)-5-benzyl-8-methoxy-7,10-dimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea is sourced from PubChem (CID 166788415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).