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

C26H34F2N2O2 — CID 57276679

IUPACN-[(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
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)c3cccc(F)c3F)CC[C@@H]12
InChIInChI=1S/C26H34F2N2O2/c1-25-13-11-18-15(7-10-21-26(18,2)14-12-22(31)30(21)3)17(25)8-9-20(25)29-24(32)16-5-4-6-19(27)23(16)28/h4-6,15,17-18,20-21H,7-14H2,1-3H3,(H,29,32)/t15-,17-,18+,20?,21?,25-,26+/m0/s1
InChIKeyOUZYZTWEJGPFJC-SKJQWISMSA-N
MW444.57 g/mol
LogP4.93
Rot. Bonds2

About 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

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 (PubChem CID 57276679) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID57276679
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[(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
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)c3cccc(F)c3F)CC[C@@H]12
InChIInChI=1S/C26H34F2N2O2/c1-25-13-11-18-15(7-10-21-26(18,2)14-12-22(31)30(21)3)17(25)8-9-20(25)29-24(32)16-5-4-6-19(27)23(16)28/h4-6,15,17-18,20-21H,7-14H2,1-3H3,(H,29,32)/t15-,17-,18+,20?,21?,25-,26+/m0/s1
InChIKeyOUZYZTWEJGPFJC-SKJQWISMSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

N-[(3aS,3bS,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-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 22873517
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
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
(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
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
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-phenyl-2-thiophen-3-ylacetamide
CID 57209508
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]-4-(2-nitrophenoxy)butanamide
CID 67724086
(3aS,3bS,9aR,9bR,11aS)-N-(4-fluorophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69356109
(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
N-[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-acetamidobenzamide
CID 22873589
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)c3cccc(F)c3F)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is OUZYZTWEJGPFJC-SKJQWISMSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-25-13-11-18-15(7-10-21-26(18,2)14-12-22(31)30(21)3)17(25)8-9-20(25)29-24(32)16-5-4-6-19(27)23(16)28/h4-6,15,17-18,20-21H,7-14H2,1-3H3,(H,29,32)/t15-,17-,18+,20?,21?,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.57 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57276679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).