1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

C28H40N4O4 — CID 54632154

About 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (PubChem CID 54632154) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• PubChem CID: 54632154
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C
• InChI: InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26+/m1/s1
• InChIKey: XLOJZIOISXYGBL-SWYRRKHMSA-N
• XLogP: 4.22
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (CID 54632154) is 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C.

What is the InChIKey of 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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 XLOJZIOISXYGBL-SWYRRKHMSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26+/m1/s1.

What are the key properties of 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea?

1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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 496.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-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 54632154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).