17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C30H40F2N2O — CID 167510340

IUPAC17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cc(F)c(F)cc2n1
InChIInChI=1S/C30H40F2N2O/c1-29-12-4-3-6-20(29)15-26(35)28-21-10-9-19(30(21,2)13-11-22(28)29)7-5-8-27-33-17-18-14-23(31)24(32)16-25(18)34-27/h14,16-17,19-22,26,28,35H,3-13,15H2,1-2H3
InChIKeyRMPFXRVTWISGIY-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.25
Rot. Bonds4

About 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 167510340) has the molecular formula C30H40F2N2O and a molecular weight of 482.66 g/mol. Its IUPAC name is 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID167510340
Molecular FormulaC30H40F2N2O
Molecular Weight482.66 g/mol
Exact Mass482.31
IUPAC Name17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cc(F)c(F)cc2n1
InChIInChI=1S/C30H40F2N2O/c1-29-12-4-3-6-20(29)15-26(35)28-21-10-9-19(30(21,2)13-11-22(28)29)7-5-8-27-33-17-18-14-23(31)24(32)16-25(18)34-27/h14,16-17,19-22,26,28,35H,3-13,15H2,1-2H3
InChIKeyRMPFXRVTWISGIY-UHFFFAOYSA-N
XLogP7.25
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 167510347
7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one
CID 167510492
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one
CID 167509938
ethanol;17-(6-hydroxyhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 144967343
2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one
CID 167509873
2-[4-[(8S,9R,13R,17S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]ethanesulfonic acid
CID 121245681
1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
CID 130382815
(3R,5S,7R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 170259810
4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 166698786
2-[3-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 167510436
6-chloro-2-[3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3,1-benzoxazin-4-one
CID 167510079

Frequently Asked Questions

What is the IUPAC name of 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 167510340) is 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cc(F)c(F)cc2n1.
What is the InChIKey of 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is RMPFXRVTWISGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O/c1-29-12-4-3-6-20(29)15-26(35)28-21-10-9-19(30(21,2)13-11-22(28)29)7-5-8-27-33-17-18-14-23(31)24(32)16-25(18)34-27/h14,16-17,19-22,26,28,35H,3-13,15H2,1-2H3.
What are the key properties of 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 482.66 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 167510340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).