6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C30H35F2NO3 — CID 123212598

IUPAC6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CC1CN(Cc3ccccc3)CC12C(=O)CF
InChIInChI=1S/C30H35F2NO3/c1-28-9-8-20(34)11-23(28)24(32)12-21-22-10-19-16-33(15-18-6-4-3-5-7-18)17-30(19,26(36)14-31)29(22,2)13-25(35)27(21)28/h3-9,11,19,21-22,24-25,27,35H,10,12-17H2,1-2H3
InChIKeyKNDURRPCUKJXCA-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.48
Rot. Bonds4

About 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123212598) has the molecular formula C30H35F2NO3 and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123212598
Molecular FormulaC30H35F2NO3
Molecular Weight495.61 g/mol
Exact Mass495.26
IUPAC Name6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CC1CN(Cc3ccccc3)CC12C(=O)CF
InChIInChI=1S/C30H35F2NO3/c1-28-9-8-20(34)11-23(28)24(32)12-21-22-10-19-16-33(15-18-6-4-3-5-7-18)17-30(19,26(36)14-31)29(22,2)13-25(35)27(21)28/h3-9,11,19,21-22,24-25,27,35H,10,12-17H2,1-2H3
InChIKeyKNDURRPCUKJXCA-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

[2-[(1S,2S,4R,8R,9S,11S,12S,13R)-6-benzyl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 53353448
8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123713205
S-(chloromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58392731
CID 58392773
CID 58392773
3-[[8-(2-acetyloxyacetyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoic acid
CID 76774612
methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
CID 58392726
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 158711238
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70582858
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88914795
6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
CID 123359437
S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 76774676

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123212598) is 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CC1CN(Cc3ccccc3)CC12C(=O)CF.
What is the InChIKey of 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is KNDURRPCUKJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NO3/c1-28-9-8-20(34)11-23(28)24(32)12-21-22-10-19-16-33(15-18-6-4-3-5-7-18)17-30(19,26(36)14-31)29(22,2)13-25(35)27(21)28/h3-9,11,19,21-22,24-25,27,35H,10,12-17H2,1-2H3.
What are the key properties of 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 495.61 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123212598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).