4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C24H22FN5O2 — CID 142476079

IUPAC4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3cc4ccccc4cn3)CC1)C2
InChIInChI=1S/C24H22FN5O2/c25-24(23(31)30-9-10-32-22-19(12-26)13-27-14-20(22)16-30)5-7-29(8-6-24)21-11-17-3-1-2-4-18(17)15-28-21/h1-4,11,13-15H,5-10,16H2
InChIKeyQBPCIYFXJSMMIA-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.23
Rot. Bonds2

About 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142476079) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142476079
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3cc4ccccc4cn3)CC1)C2
InChIInChI=1S/C24H22FN5O2/c25-24(23(31)30-9-10-32-22-19(12-26)13-27-14-20(22)16-30)5-7-29(8-6-24)21-11-17-3-1-2-4-18(17)15-28-21/h1-4,11,13-15H,5-10,16H2
InChIKeyQBPCIYFXJSMMIA-UHFFFAOYSA-N
XLogP3.23
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Related Compounds

4-[4-fluoro-1-(1-methylpyrazolo[4,3-c]pyridin-6-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142476006
4-(4-fluoro-1-quinazolin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475879
4-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475890
4-[1-(5-chloropyrimidin-2-yl)-3,3-difluoro-4-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443073
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-(1-methylpyrazolo[4,3-c]pyridin-6-yl)piperidin-4-yl]methanone
CID 146443102
4-(4-ethylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146495645
4-[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 135382221
methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
CID 135383228
4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146494661
4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475984
4-[3,3-difluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443135

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142476079) is 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is N#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3cc4ccccc4cn3)CC1)C2.
What is the InChIKey of 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is QBPCIYFXJSMMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-24(23(31)30-9-10-32-22-19(12-26)13-27-14-20(22)16-30)5-7-29(8-6-24)21-11-17-3-1-2-4-18(17)15-28-21/h1-4,11,13-15H,5-10,16H2.
What are the key properties of 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142476079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).