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

C22H36N4O4 — CID 54633940

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

1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (PubChem CID 54633940) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
• PubChem CID: 54633940
• Molecular Formula: C22H36N4O4
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.27
• IUPAC Name: 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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(C)C[C@@H]1C
• InChI: InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20-/m0/s1
• InChIKey: PIHZSTWBUFPGGZ-FTRWYGJKSA-N
• XLogP: 2.65
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea (CID 54633940) is 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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(C)C[C@@H]1C.

What is the InChIKey of 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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 PIHZSTWBUFPGGZ-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20-/m0/s1.

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

1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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 420.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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 54633940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).