N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

C25H30F2N2O — CID 162172489

IUPACN-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESC[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C25H30F2N2O/c1-24-9-7-18(29-30)12-17(24)3-4-19-21-6-5-20(25(21,2)10-8-22(19)24)15-11-16(23(26)27)14-28-13-15/h5,11-14,19,21-23,30H,3-4,6-10H2,1-2H3/t19-,21-,22-,24-,25+/m0/s1
InChIKeyIMATUHUCEQGUOL-JILANQSISA-N
MW412.52 g/mol
LogP6.81
Rot. Bonds2

About N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (PubChem CID 162172489) has the molecular formula C25H30F2N2O and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
PubChem CID162172489
Molecular FormulaC25H30F2N2O
Molecular Weight412.52 g/mol
Exact Mass412.23
IUPAC NameN-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESC[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C25H30F2N2O/c1-24-9-7-18(29-30)12-17(24)3-4-19-21-6-5-20(25(21,2)10-8-22(19)24)15-11-16(23(26)27)14-28-13-15/h5,11-14,19,21-23,30H,3-4,6-10H2,1-2H3/t19-,21-,22-,24-,25+/m0/s1
InChIKeyIMATUHUCEQGUOL-JILANQSISA-N
XLogP6.81
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine;N-[(1S,2R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-5-pentacyclo[9.7.0.02,8.06,8.012,16]octadec-14-enylidene]hydroxylamine;N-[(1R,10R,11S,14S,18S)-15-(5-fluoro-3-pyridinyl)-10,14-dimethyl-7-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,15-dienylidene]hydroxylamine;N-[(8R,9S,10R,13S)-17-(5-fluoro-3-pyridinyl)-6,10,13-trimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 162172485
N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
CID 77405615
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
CID 77405375
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 174343653
2-(dimethylamino)ethyl [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] carbonate
CID 174343708
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 135436267
(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
3-fluoro-5-(3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine
CID 77405721

Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The IUPAC name of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (CID 162172489) is N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The canonical SMILES for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is C[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)F)c3)=CC[C@@H]12.
What is the InChIKey of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The InChIKey is IMATUHUCEQGUOL-JILANQSISA-N. The full InChI is InChI=1S/C25H30F2N2O/c1-24-9-7-18(29-30)12-17(24)3-4-19-21-6-5-20(25(21,2)10-8-22(19)24)15-11-16(23(26)27)14-28-13-15/h5,11-14,19,21-23,30H,3-4,6-10H2,1-2H3/t19-,21-,22-,24-,25+/m0/s1.
What are the key properties of N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine has a molecular weight of 412.52 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is sourced from PubChem (CID 162172489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).