(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C27H35FN2O2 — CID 10138052

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5ccccc5F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H35FN2O2/c1-26-14-12-20-18(8-11-23-27(20,2)15-13-24(31)30(23)3)19(26)9-10-21(26)25(32)29-16-17-6-4-5-7-22(17)28/h4-7,13,15,18-21,23H,8-12,14,16H2,1-3H3,(H,29,32)/t18-,19-,20-,21+,23+,26-,27+/m0/s1
InChIKeyLIIVZZWDMYVFGJ-RFFLMJFYSA-N
MW438.59 g/mol
LogP4.70
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 10138052) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID10138052
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5ccccc5F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H35FN2O2/c1-26-14-12-20-18(8-11-23-27(20,2)15-13-24(31)30(23)3)19(26)9-10-21(26)25(32)29-16-17-6-4-5-7-22(17)28/h4-7,13,15,18-21,23H,8-12,14,16H2,1-3H3,(H,29,32)/t18-,19-,20-,21+,23+,26-,27+/m0/s1
InChIKeyLIIVZZWDMYVFGJ-RFFLMJFYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 10138052) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5ccccc5F)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is LIIVZZWDMYVFGJ-RFFLMJFYSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-26-14-12-20-18(8-11-23-27(20,2)15-13-24(31)30(23)3)19(26)9-10-21(26)25(32)29-16-17-6-4-5-7-22(17)28/h4-7,13,15,18-21,23H,8-12,14,16H2,1-3H3,(H,29,32)/t18-,19-,20-,21+,23+,26-,27+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 10138052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).