2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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

C30H45F2N3O2 — CID 138660775

IUPAC2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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
SMILESCCOCC12CC[C@H](C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)CN(N)c1ccc(F)c(F)c1N
InChIInChI=1S/C30H45F2N3O2/c1-4-37-17-30-14-11-18(2)15-19(30)5-6-20-21-7-8-23(29(21,3)13-12-22(20)30)26(36)16-35(34)25-10-9-24(31)27(32)28(25)33/h9-10,18-23H,4-8,11-17,33-34H2,1-3H3/t18-,19?,20?,21?,22?,23+,29?,30?/m0/s1
InChIKeyOLIXBKQEUONLSU-BRQCJWOESA-N
MW517.71 g/mol
LogP6.11
Rot. Bonds7

About 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 138660775) has the molecular formula C30H45F2N3O2 and a molecular weight of 517.71 g/mol. Its IUPAC name is 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 CID138660775
Molecular FormulaC30H45F2N3O2
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Name2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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
SMILESCCOCC12CC[C@H](C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)CN(N)c1ccc(F)c(F)c1N
InChIInChI=1S/C30H45F2N3O2/c1-4-37-17-30-14-11-18(2)15-19(30)5-6-20-21-7-8-23(29(21,3)13-12-22(20)30)26(36)16-35(34)25-10-9-24(31)27(32)28(25)33/h9-10,18-23H,4-8,11-17,33-34H2,1-3H3/t18-,19?,20?,21?,22?,23+,29?,30?/m0/s1
InChIKeyOLIXBKQEUONLSU-BRQCJWOESA-N
XLogP6.11
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 138660775) is 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 CCOCC12CC[C@H](C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)CN(N)c1ccc(F)c(F)c1N.
What is the InChIKey of 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 OLIXBKQEUONLSU-BRQCJWOESA-N. The full InChI is InChI=1S/C30H45F2N3O2/c1-4-37-17-30-14-11-18(2)15-19(30)5-6-20-21-7-8-23(29(21,3)13-12-22(20)30)26(36)16-35(34)25-10-9-24(31)27(32)28(25)33/h9-10,18-23H,4-8,11-17,33-34H2,1-3H3/t18-,19?,20?,21?,22?,23+,29?,30?/m0/s1.
What are the key properties of 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 517.71 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-diamino-3,4-difluoroanilino)-1-[(3S,17S)-10-(ethoxymethyl)-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 138660775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).