(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C23H21F2N3O — CID 15604395

IUPAC(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1)c1ccccc1
InChIInChI=1S/C23H21F2N3O/c1-13(14-5-3-2-4-6-14)26-23(29)21-20-15-7-8-16(11-15)22(20)28(27-21)19-10-9-17(24)12-18(19)25/h2-6,9-10,12-13,15-16H,7-8,11H2,1H3,(H,26,29)/t13?,15-,16-/m0/s1
InChIKeyYKIJZGLEOWQIIK-FMYDAXTQSA-N
MW393.44 g/mol
LogP5.01
Rot. Bonds4

About (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 15604395) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID15604395
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1)c1ccccc1
InChIInChI=1S/C23H21F2N3O/c1-13(14-5-3-2-4-6-14)26-23(29)21-20-15-7-8-16(11-15)22(20)28(27-21)19-10-9-17(24)12-18(19)25/h2-6,9-10,12-13,15-16H,7-8,11H2,1H3,(H,26,29)/t13?,15-,16-/m0/s1
InChIKeyYKIJZGLEOWQIIK-FMYDAXTQSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029789
(1S)-3-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 91474500
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 15604280
3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
CID 90801781
N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67030183
3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029710
3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
CID 67030182
[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 69248880
methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate
CID 140527099
(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
N-tert-butyl-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029447

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 15604395) is (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CC(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1)c1ccccc1.
What is the InChIKey of (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is YKIJZGLEOWQIIK-FMYDAXTQSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-13(14-5-3-2-4-6-14)26-23(29)21-20-15-7-8-16(11-15)22(20)28(27-21)19-10-9-17(24)12-18(19)25/h2-6,9-10,12-13,15-16H,7-8,11H2,1H3,(H,26,29)/t13?,15-,16-/m0/s1.
What are the key properties of (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 15604395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).