(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C21H22F2N4O — CID 123352737

IUPAC(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C21H22F2N4O/c22-13-1-2-18(16(23)9-13)27-20-14-7-12(14)8-15(20)19(25-27)21(28)24-17-10-26-5-3-11(17)4-6-26/h1-2,9,11-12,14,17H,3-8,10H2,(H,24,28)/t12-,14-,17-/m1/s1
InChIKeyPUPIZLGTBCMMGT-SUYBPPKGSA-N
MW384.43 g/mol
LogP2.63
Rot. Bonds3

About (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123352737) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123352737
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C21H22F2N4O/c22-13-1-2-18(16(23)9-13)27-20-14-7-12(14)8-15(20)19(25-27)21(28)24-17-10-26-5-3-11(17)4-6-26/h1-2,9,11-12,14,17H,3-8,10H2,(H,24,28)/t12-,14-,17-/m1/s1
InChIKeyPUPIZLGTBCMMGT-SUYBPPKGSA-N
XLogP2.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720568
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123882049
(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123294108
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-hydroxy-2-phenylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123227196
(2R,4R)-9-(2,4-difluorophenyl)-N-[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123692026
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-pyridin-4-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123593935
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-[(dimethylamino)methyl]cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 86669674
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1S)-1-pyridin-2-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123418207
(2S,4S)-9-(2,4-difluorophenyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123673400
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123684385
(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123570211
(2S,4S)-9-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123881613

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123352737) is (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is PUPIZLGTBCMMGT-SUYBPPKGSA-N. The full InChI is InChI=1S/C21H22F2N4O/c22-13-1-2-18(16(23)9-13)27-20-14-7-12(14)8-15(20)19(25-27)21(28)24-17-10-26-5-3-11(17)4-6-26/h1-2,9,11-12,14,17H,3-8,10H2,(H,24,28)/t12-,14-,17-/m1/s1.
What are the key properties of (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123352737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).