(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine

C26H31FN2O3 — CID 102469185

IUPAC(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](Nc3ccc([N+](=O)[O-])cc3)C[C@H](F)C[C@@H]12
InChIInChI=1S/C26H31FN2O3/c1-26-12-11-22-21-10-8-20(32-2)13-16(21)3-9-23(22)24(26)14-17(27)15-25(26)28-18-4-6-19(7-5-18)29(30)31/h4-8,10,13,17,22-25,28H,3,9,11-12,14-15H2,1-2H3/t17-,22-,23-,24+,25-,26-/m1/s1
InChIKeyMGJDVNOELLYMPG-NGCBZFRPSA-N
MW438.54 g/mol
LogP6.28
Rot. Bonds4

About (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine

(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine (PubChem CID 102469185) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine.

Molecular Properties

Compound Name(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
PubChem CID102469185
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](Nc3ccc([N+](=O)[O-])cc3)C[C@H](F)C[C@@H]12
InChIInChI=1S/C26H31FN2O3/c1-26-12-11-22-21-10-8-20(32-2)13-16(21)3-9-23(22)24(26)14-17(27)15-25(26)28-18-4-6-19(7-5-18)29(30)31/h4-8,10,13,17,22-25,28H,3,9,11-12,14-15H2,1-2H3/t17-,22-,23-,24+,25-,26-/m1/s1
InChIKeyMGJDVNOELLYMPG-NGCBZFRPSA-N
XLogP6.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine with MolForge

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Related Compounds

(1S,3S,4aS,4bR,10bS,12aS)-N-(4-bromophenyl)-3-chloro-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 10529046
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine
CID 10745139
N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
CID 18654149
(4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine
CID 100922698
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(1S,3S,4aS,4bR,10bS,12aS)-3-chloro-8-methoxy-N-(2-methoxyphenyl)-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 10575086
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine?
The IUPAC name of (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine (CID 102469185) is (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine.
What is the SMILES notation for (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine?
The canonical SMILES for (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](Nc3ccc([N+](=O)[O-])cc3)C[C@H](F)C[C@@H]12.
What is the InChIKey of (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine?
The InChIKey is MGJDVNOELLYMPG-NGCBZFRPSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-26-12-11-22-21-10-8-20(32-2)13-16(21)3-9-23(22)24(26)14-17(27)15-25(26)28-18-4-6-19(7-5-18)29(30)31/h4-8,10,13,17,22-25,28H,3,9,11-12,14-15H2,1-2H3/t17-,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine?
(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine has a molecular weight of 438.54 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine is sourced from PubChem (CID 102469185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).