(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C22H35FN2O — CID 70170236

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3(F)CC3)CC[C@@H]12
InChIInChI=1S/C22H35FN2O/c1-20-10-8-16-14(15(20)5-6-17(20)24-22(23)12-13-22)4-7-18-21(16,2)11-9-19(26)25(18)3/h14-18,24H,4-13H2,1-3H3/t14-,15-,16+,17?,18?,20-,21+/m0/s1
InChIKeyAVHPBILCBXRFLD-KHYMALRKSA-N
MW362.53 g/mol
LogP4.27
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70170236) has the molecular formula C22H35FN2O and a molecular weight of 362.53 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70170236
Molecular FormulaC22H35FN2O
Molecular Weight362.53 g/mol
Exact Mass362.27
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3(F)CC3)CC[C@@H]12
InChIInChI=1S/C22H35FN2O/c1-20-10-8-16-14(15(20)5-6-17(20)24-22(23)12-13-22)4-7-18-21(16,2)11-9-19(26)25(18)3/h14-18,24H,4-13H2,1-3H3/t14-,15-,16+,17?,18?,20-,21+/m0/s1
InChIKeyAVHPBILCBXRFLD-KHYMALRKSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
1-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-tert-butylurea
CID 57221987
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,3-difluorobenzamide
CID 57276679
N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide
CID 22873585
methyl 5-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]amino]-2,2-dimethyl-5-oxopentanoate
CID 67723820
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]thiophene-2-carboxamide
CID 67721745
methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 91240304
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57174037
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-(4,4,4-trifluoro-3-methylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67693610
1-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-3-methylurea
CID 22871968
N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-cyclohexylformamide
CID 10409568

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70170236) is (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3(F)CC3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is AVHPBILCBXRFLD-KHYMALRKSA-N. The full InChI is InChI=1S/C22H35FN2O/c1-20-10-8-16-14(15(20)5-6-17(20)24-22(23)12-13-22)4-7-18-21(16,2)11-9-19(26)25(18)3/h14-18,24H,4-13H2,1-3H3/t14-,15-,16+,17?,18?,20-,21+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 362.53 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70170236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).