3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C25H30FN3O3S — CID 123611941

IUPAC3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(N)c(O)c(F)c5CCC4C23)s1
InChIInChI=1S/C25H30FN3O3S/c1-12-11-28-24(33-12)29-20(31)6-3-13-9-19(30)25(2)8-7-14-15(21(13)25)4-5-16-17(14)10-18(27)23(32)22(16)26/h10-11,13-15,21,32H,3-9,27H2,1-2H3,(H,28,29,31)
InChIKeySNAAPJQQBBSMFI-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.95
Rot. Bonds4

About 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123611941) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID123611941
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(N)c(O)c(F)c5CCC4C23)s1
InChIInChI=1S/C25H30FN3O3S/c1-12-11-28-24(33-12)29-20(31)6-3-13-9-19(30)25(2)8-7-14-15(21(13)25)4-5-16-17(14)10-18(27)23(32)22(16)26/h10-11,13-15,21,32H,3-9,27H2,1-2H3,(H,28,29,31)
InChIKeySNAAPJQQBBSMFI-UHFFFAOYSA-N
XLogP4.95
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123611941) is 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(N)c(O)c(F)c5CCC4C23)s1.
What is the InChIKey of 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is SNAAPJQQBBSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-12-11-28-24(33-12)29-20(31)6-3-13-9-19(30)25(2)8-7-14-15(21(13)25)4-5-16-17(14)10-18(27)23(32)22(16)26/h10-11,13-15,21,32H,3-9,27H2,1-2H3,(H,28,29,31).
What are the key properties of 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 471.60 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).