N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide

C25H27FN2O — CID 7122696

IUPACN-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide
SMILESO=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21)c1ccccc1F
InChIInChI=1S/C25H27FN2O/c26-23-10-2-1-7-20(23)25(29)27-17-11-21-18-8-3-5-15(18)13-28-14-16-6-4-9-19(16)22(12-17)24(21)28/h1-2,7,10-12,15-16,18-19H,3-6,8-9,13-14H2,(H,27,29)/t15-,16-,18-,19+/m1/s1
InChIKeyFKCIAEGKLRHTPA-RWQQGDIJSA-N
MW390.50 g/mol
LogP5.68
Rot. Bonds2

About N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide

N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide (PubChem CID 7122696) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide
PubChem CID7122696
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC NameN-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide
SMILESO=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21)c1ccccc1F
InChIInChI=1S/C25H27FN2O/c26-23-10-2-1-7-20(23)25(29)27-17-11-21-18-8-3-5-15(18)13-28-14-16-6-4-9-19(16)22(12-17)24(21)28/h1-2,7,10-12,15-16,18-19H,3-6,8-9,13-14H2,(H,27,29)/t15-,16-,18-,19+/m1/s1
InChIKeyFKCIAEGKLRHTPA-RWQQGDIJSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide
CID 1240763
2-fluoro-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 18577995
2-fluoro-N-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzamide
CID 7526566
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809546
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
5-[(2-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 1063277
5-[(2-fluorobenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 83290164
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
CID 58707648

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide?
The IUPAC name of N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide (CID 7122696) is N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide is O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21)c1ccccc1F.
What is the InChIKey of N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide?
The InChIKey is FKCIAEGKLRHTPA-RWQQGDIJSA-N. The full InChI is InChI=1S/C25H27FN2O/c26-23-10-2-1-7-20(23)25(29)27-17-11-21-18-8-3-5-15(18)13-28-14-16-6-4-9-19(16)22(12-17)24(21)28/h1-2,7,10-12,15-16,18-19H,3-6,8-9,13-14H2,(H,27,29)/t15-,16-,18-,19+/m1/s1.
What are the key properties of N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide?
N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide has a molecular weight of 390.50 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-2-fluorobenzamide is sourced from PubChem (CID 7122696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).