1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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

C25H32N4O6 — CID 54636842

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C
InChIInChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-20-7-5-17(9-19(20)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-21-22(10-18)35-14-34-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23-/m0/s1
InChIKeyCOKDVTXOINHTAY-KXNSMUHISA-N
MW484.55 g/mol
LogP3.15
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 54636842) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 Name1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 CID54636842
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C
InChIInChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-20-7-5-17(9-19(20)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-21-22(10-18)35-14-34-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23-/m0/s1
InChIKeyCOKDVTXOINHTAY-KXNSMUHISA-N
XLogP3.15
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 with MolForge

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Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54632500
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54632728
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
1-(3-chlorophenyl)-3-[(4S,7S,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 54632182
1-(3-methoxyphenyl)-3-[(4S,7S,8S)-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 54634694
1-(2-methoxyphenyl)-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 54632557
N-[(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]cyclopropanecarboxamide
CID 54637026
1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54635965
4-fluoro-N-[(4S,7S,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]benzamide
CID 54632946
4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54632942
1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54631931
N-[(4S,7S,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]cyclohexanecarboxamide
CID 54632281

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 54636842) is 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 COKDVTXOINHTAY-KXNSMUHISA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-20-7-5-17(9-19(20)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-21-22(10-18)35-14-34-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 484.55 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,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 54636842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).