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

C27H35FN4O6 — CID 53382716

IUPAC1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILESCOCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C
InChIInChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1
InChIKeyZQFWKBSGTDYKBN-LLJLJFOGSA-N
MW530.60 g/mol
LogP3.45
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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 53382716) has the molecular formula C27H35FN4O6 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
PubChem CID53382716
Molecular FormulaC27H35FN4O6
Molecular Weight530.60 g/mol
Exact Mass530.25
IUPAC Name1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILESCOCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C
InChIInChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1
InChIKeyZQFWKBSGTDYKBN-LLJLJFOGSA-N
XLogP3.45
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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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Related Compounds

1-[(4S,7R,8S)-5-(cyclopropanecarbonyl)-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-(3-fluorophenyl)urea
CID 54632978
2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54634301
1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-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 54634659
1-[(4S,7S,8R)-8-methoxy-5-(2-methoxyacetyl)-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 54634663
1-[(4S,7R,8S)-5-acetyl-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-(3-fluorophenyl)urea
CID 54631539
1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
CID 54634746
N-[(4R,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54636989
N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54636853
1-[(4S,7S,8S)-5-[2-(dimethylamino)acetyl]-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-phenylurea
CID 54633534
1-[(4R,7R,8R)-5-(2-cyclopropylacetyl)-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-phenylurea
CID 54631674
1-[(4S,7S,8S)-5-(2-cyclopropylacetyl)-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-phenylurea
CID 54631645
1-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-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-phenylurea
CID 54631829

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 53382716) is 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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 ZQFWKBSGTDYKBN-LLJLJFOGSA-N. The full InChI is InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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 530.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-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 53382716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).