4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C21H19F2N7O2 — CID 135383186

IUPAC4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)[C@@H]1CCN(c3ccnc4c(F)cnn34)C[C@H]1F)C2
InChIInChI=1S/C21H19F2N7O2/c22-16-10-27-30-18(1-3-26-20(16)30)28-4-2-15(17(23)12-28)21(31)29-5-6-32-19-13(7-24)8-25-9-14(19)11-29/h1,3,8-10,15,17H,2,4-6,11-12H2/t15-,17-/m1/s1
InChIKeyHPGVLVXYUSJDQD-NVXWUHKLSA-N
MW439.43 g/mol
LogP1.72
Rot. Bonds2

About 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135383186) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135383186
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)[C@@H]1CCN(c3ccnc4c(F)cnn34)C[C@H]1F)C2
InChIInChI=1S/C21H19F2N7O2/c22-16-10-27-30-18(1-3-26-20(16)30)28-4-2-15(17(23)12-28)21(31)29-5-6-32-19-13(7-24)8-25-9-14(19)11-29/h1,3,8-10,15,17H,2,4-6,11-12H2/t15-,17-/m1/s1
InChIKeyHPGVLVXYUSJDQD-NVXWUHKLSA-N
XLogP1.72
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Related Compounds

4-[(3R)-3-fluoro-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 146494646
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-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 135382221
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
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-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
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-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475890
4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142476079
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135383186) is 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is N#Cc1cncc2c1OCCN(C(=O)[C@@H]1CCN(c3ccnc4c(F)cnn34)C[C@H]1F)C2.
What is the InChIKey of 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is HPGVLVXYUSJDQD-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c22-16-10-27-30-18(1-3-26-20(16)30)28-4-2-15(17(23)12-28)21(31)29-5-6-32-19-13(7-24)8-25-9-14(19)11-29/h1,3,8-10,15,17H,2,4-6,11-12H2/t15-,17-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 439.43 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).