(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

C22H26F2N4O2 — CID 123673400

IUPAC(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
SMILESCN(C)C1(CNC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)CCOCC1
InChIInChI=1S/C22H26F2N4O2/c1-27(2)22(5-7-30-8-6-22)12-25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-4-3-14(23)11-17(18)24/h3-4,11,13,15H,5-10,12H2,1-2H3,(H,25,29)/t13-,15-/m0/s1
InChIKeyDBAXYIGCDWMNPV-ZFWWWQNUSA-N
MW416.47 g/mol
LogP2.65
Rot. Bonds5

About (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

(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 (PubChem CID 123673400) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123673400
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(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
SMILESCN(C)C1(CNC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)CCOCC1
InChIInChI=1S/C22H26F2N4O2/c1-27(2)22(5-7-30-8-6-22)12-25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-4-3-14(23)11-17(18)24/h3-4,11,13,15H,5-10,12H2,1-2H3,(H,25,29)/t13-,15-/m0/s1
InChIKeyDBAXYIGCDWMNPV-ZFWWWQNUSA-N
XLogP2.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(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
(2R,4R)-9-(2,4-difluorophenyl)-N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123459352
(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
(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-[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-[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
(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
(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
(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-[(1S)-1-pyridin-2-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123418207
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1(CNC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)CCOCC1.
What is the InChIKey of (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?
The InChIKey is DBAXYIGCDWMNPV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-27(2)22(5-7-30-8-6-22)12-25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-4-3-14(23)11-17(18)24/h3-4,11,13,15H,5-10,12H2,1-2H3,(H,25,29)/t13-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123673400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).