1-(2,5-difluorophenyl)-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

C24H30F2N4O4 — CID 54635315

IUPAC1-(2,5-difluorophenyl)-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
SMILESCO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-10-17(6-7-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-8-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1
InChIKeyXXRTVYZBLVRFRW-KIMHZCHSSA-N
MW476.52 g/mol
LogP3.70
Rot. Bonds3

About 1-(2,5-difluorophenyl)-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

1-(2,5-difluorophenyl)-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 (PubChem CID 54635315) has the molecular formula C24H30F2N4O4 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-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.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-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
PubChem CID54635315
Molecular FormulaC24H30F2N4O4
Molecular Weight476.52 g/mol
Exact Mass476.22
IUPAC Name1-(2,5-difluorophenyl)-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
SMILESCO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-10-17(6-7-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-8-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1
InChIKeyXXRTVYZBLVRFRW-KIMHZCHSSA-N
XLogP3.70
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-difluorophenyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
3-fluoro-N-[(4R,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]benzamide
CID 54633255
1-[(4R,7R,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]-3-propylurea
CID 54634345
1-[(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]-3-propylurea
CID 54634350
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
1-(2,5-difluorophenyl)-3-[(4R,7S,8S)-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]urea
CID 54635100
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-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?
The IUPAC name of 1-(2,5-difluorophenyl)-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 54635315) is 1-(2,5-difluorophenyl)-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.
What is the SMILES notation for 1-(2,5-difluorophenyl)-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?
The canonical SMILES for 1-(2,5-difluorophenyl)-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 is CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)NC[C@@H]1C.
What is the InChIKey of 1-(2,5-difluorophenyl)-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?
The InChIKey is XXRTVYZBLVRFRW-KIMHZCHSSA-N. The full InChI is InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-10-17(6-7-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-8-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1.
What are the key properties of 1-(2,5-difluorophenyl)-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?
1-(2,5-difluorophenyl)-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 has a molecular weight of 476.52 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-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 is sourced from PubChem (CID 54635315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).