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

C27H36F2N2O2 — CID 22873517

IUPACN-[(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
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(NC(=O)c4cccc(F)c4F)CC[C@H]3[C@H]12
InChIInChI=1S/C27H36F2N2O2/c1-15-14-21-27(3,13-11-22(32)31(21)4)18-10-12-26(2)17(23(15)18)8-9-20(26)30-25(33)16-6-5-7-19(28)24(16)29/h5-7,15,17-18,20-21,23H,8-14H2,1-4H3,(H,30,33)/t15?,17-,18-,20?,21+,23-,26-,27+/m0/s1
InChIKeyGUTZWTADNQVNQI-LWEHLFAOSA-N
MW458.59 g/mol
LogP5.17
Rot. Bonds2

About 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

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 (PubChem CID 22873517) has the molecular formula C27H36F2N2O2 and a molecular weight of 458.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22873517
Molecular FormulaC27H36F2N2O2
Molecular Weight458.59 g/mol
Exact Mass458.27
IUPAC NameN-[(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
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(NC(=O)c4cccc(F)c4F)CC[C@H]3[C@H]12
InChIInChI=1S/C27H36F2N2O2/c1-15-14-21-27(3,13-11-22(32)31(21)4)18-10-12-26(2)17(23(15)18)8-9-20(26)30-25(33)16-6-5-7-19(28)24(16)29/h5-7,15,17-18,20-21,23H,8-14H2,1-4H3,(H,30,33)/t15?,17-,18-,20?,21+,23-,26-,27+/m0/s1
InChIKeyGUTZWTADNQVNQI-LWEHLFAOSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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CID 67675100
(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57075501
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CID 67721745
(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70073014
(2S,3aS,5aR,9aR,9bS,11aR)-2-hydroxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 42615366
(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 59878768
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-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 70255564
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294
(2S,3aS,5aR,9aR,9bS,11aR)-2-methoxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 51008571
(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(NC(=O)c4cccc(F)c4F)CC[C@H]3[C@H]12.
What is the InChIKey of 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?
The InChIKey is GUTZWTADNQVNQI-LWEHLFAOSA-N. The full InChI is InChI=1S/C27H36F2N2O2/c1-15-14-21-27(3,13-11-22(32)31(21)4)18-10-12-26(2)17(23(15)18)8-9-20(26)30-25(33)16-6-5-7-19(28)24(16)29/h5-7,15,17-18,20-21,23H,8-14H2,1-4H3,(H,30,33)/t15?,17-,18-,20?,21+,23-,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.59 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22873517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).