N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide

C25H22FN3O4 — CID 98202141

IUPACN-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
SMILESCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O4/c1-25-14-20(19-7-4-8-21(32-2)22(19)33-25)28-24(31)29(25)18-6-3-5-15(13-18)23(30)27-17-11-9-16(26)10-12-17/h3-13,20H,14H2,1-2H3,(H,27,30)(H,28,31)/t20-,25+/m1/s1
InChIKeyFLKRCMKHDORVJD-NLFFAJNJSA-N
MW447.47 g/mol
LogP4.86
Rot. Bonds4

About N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide

N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide (PubChem CID 98202141) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
PubChem CID98202141
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC NameN-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
SMILESCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O4/c1-25-14-20(19-7-4-8-21(32-2)22(19)33-25)28-24(31)29(25)18-6-3-5-15(13-18)23(30)27-17-11-9-16(26)10-12-17/h3-13,20H,14H2,1-2H3,(H,27,30)(H,28,31)/t20-,25+/m1/s1
InChIKeyFLKRCMKHDORVJD-NLFFAJNJSA-N
XLogP4.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide with MolForge

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Related Compounds

N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
CID 46507602
10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4644426
(1R,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098430
N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
CID 20851812
10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 20851820
N-(2-methoxyphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 46251123
N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 98201941
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
CID 134691243
6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248
(9R)-10-(3,5-dimethylphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 171153706
ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
CID 46251126
(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 86771837

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide (CID 98202141) is N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide is COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?
The InChIKey is FLKRCMKHDORVJD-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-25-14-20(19-7-4-8-21(32-2)22(19)33-25)28-24(31)29(25)18-6-3-5-15(13-18)23(30)27-17-11-9-16(26)10-12-17/h3-13,20H,14H2,1-2H3,(H,27,30)(H,28,31)/t20-,25+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?
N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide has a molecular weight of 447.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(1R,9S)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide is sourced from PubChem (CID 98202141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).