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

C24H30Cl2N4O4 — CID 54635989

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

1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54635989) has the molecular formula C24H30Cl2N4O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• PubChem CID: 54635989
• Molecular Formula: C24H30Cl2N4O4
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C
• InChI: InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-6-5-18(10-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1
• InChIKey: QOCAHNPJFRPMHQ-GTQRCTGISA-N
• XLogP: 4.73
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54635989) is 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C.

What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea?

The InChIKey is QOCAHNPJFRPMHQ-GTQRCTGISA-N. The full InChI is InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-6-5-18(10-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1.

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

1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 509.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).