2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C27H39F2N3O — CID 155395383

IUPAC2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2(F)C(CCC3C4CCC(C(=O)CN(N)c5cc(F)ccc5N)C4(C)CCC32)C1
InChIInChI=1S/C27H39F2N3O/c1-16-9-12-27(29)17(13-16)3-5-19-20-6-7-22(26(20,2)11-10-21(19)27)25(33)15-32(31)24-14-18(28)4-8-23(24)30/h4,8,14,16-17,19-22H,3,5-7,9-13,15,30-31H2,1-2H3
InChIKeyRHOFTAJZUQYLRN-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.65
Rot. Bonds4

About 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 155395383) has the molecular formula C27H39F2N3O and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID155395383
Molecular FormulaC27H39F2N3O
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2(F)C(CCC3C4CCC(C(=O)CN(N)c5cc(F)ccc5N)C4(C)CCC32)C1
InChIInChI=1S/C27H39F2N3O/c1-16-9-12-27(29)17(13-16)3-5-19-20-6-7-22(26(20,2)11-10-21(19)27)25(33)15-32(31)24-14-18(28)4-8-23(24)30/h4,8,14,16-17,19-22H,3,5-7,9-13,15,30-31H2,1-2H3
InChIKeyRHOFTAJZUQYLRN-UHFFFAOYSA-N
XLogP5.65
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

2-(N,2-diamino-3,4-difluoroanilino)-1-[(13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 166762980
N,N'-diamino-N-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 139403492
2-(6-fluorobenzotriazol-1-yl)-1-[(3S,5R,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139403090
2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138661381
1-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 139403470
2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155395332
1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 139403445
2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138662271
1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone
CID 139403562
2-(N-methylanilino)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145443157
(Z)-2-amino-3-[amino-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]prop-2-enamide
CID 166762932
2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155395272

Frequently Asked Questions

What is the IUPAC name of 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 155395383) is 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC1CCC2(F)C(CCC3C4CCC(C(=O)CN(N)c5cc(F)ccc5N)C4(C)CCC32)C1.
What is the InChIKey of 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is RHOFTAJZUQYLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N3O/c1-16-9-12-27(29)17(13-16)3-5-19-20-6-7-22(26(20,2)11-10-21(19)27)25(33)15-32(31)24-14-18(28)4-8-23(24)30/h4,8,14,16-17,19-22H,3,5-7,9-13,15,30-31H2,1-2H3.
What are the key properties of 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 459.63 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 155395383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).