2-(N,2-diamino-4,6-difluoroanilino)-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

C29H43F2N3O2 — CID 138660788

IUPAC2-(N,2-diamino-4,6-difluoroanilino)-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
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4c(N)cc(F)cc4F)C3(C)CCC12
InChIInChI=1S/C29H43F2N3O2/c1-17-8-11-29(16-36-3)18(12-17)4-5-20-21-6-7-23(28(21,2)10-9-22(20)29)26(35)15-34(33)27-24(31)13-19(30)14-25(27)32/h13-14,17-18,20-23H,4-12,15-16,32-33H2,1-3H3
InChIKeySQIUJEYQOPOJBH-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.72
Rot. Bonds6

About 2-(N,2-diamino-4,6-difluoroanilino)-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

2-(N,2-diamino-4,6-difluoroanilino)-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 (PubChem CID 138660788) has the molecular formula C29H43F2N3O2 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-(N,2-diamino-4,6-difluoroanilino)-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.

Molecular Properties

Compound Name2-(N,2-diamino-4,6-difluoroanilino)-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
PubChem CID138660788
Molecular FormulaC29H43F2N3O2
Molecular Weight503.68 g/mol
Exact Mass503.33
IUPAC Name2-(N,2-diamino-4,6-difluoroanilino)-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
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4c(N)cc(F)cc4F)C3(C)CCC12
InChIInChI=1S/C29H43F2N3O2/c1-17-8-11-29(16-36-3)18(12-17)4-5-20-21-6-7-23(28(21,2)10-9-22(20)29)26(35)15-34(33)27-24(31)13-19(30)14-25(27)32/h13-14,17-18,20-23H,4-12,15-16,32-33H2,1-3H3
InChIKeySQIUJEYQOPOJBH-UHFFFAOYSA-N
XLogP5.72
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.72
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-4,6-difluoroanilino)-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?
The IUPAC name of 2-(N,2-diamino-4,6-difluoroanilino)-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 138660788) is 2-(N,2-diamino-4,6-difluoroanilino)-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.
What is the SMILES notation for 2-(N,2-diamino-4,6-difluoroanilino)-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?
The canonical SMILES for 2-(N,2-diamino-4,6-difluoroanilino)-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 is COCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4c(N)cc(F)cc4F)C3(C)CCC12.
What is the InChIKey of 2-(N,2-diamino-4,6-difluoroanilino)-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?
The InChIKey is SQIUJEYQOPOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F2N3O2/c1-17-8-11-29(16-36-3)18(12-17)4-5-20-21-6-7-23(28(21,2)10-9-22(20)29)26(35)15-34(33)27-24(31)13-19(30)14-25(27)32/h13-14,17-18,20-23H,4-12,15-16,32-33H2,1-3H3.
What are the key properties of 2-(N,2-diamino-4,6-difluoroanilino)-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?
2-(N,2-diamino-4,6-difluoroanilino)-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 has a molecular weight of 503.68 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-diamino-4,6-difluoroanilino)-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 is sourced from PubChem (CID 138660788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).