(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C21H23FN6O3 — CID 142475888

IUPAC(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCOC1(C(=O)N2Cc3cncc(C#N)c3OC[C@H]2C)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H23FN6O3/c1-14-13-31-18-15(7-23)8-24-9-16(18)12-28(14)19(29)21(30-2)3-5-27(6-4-21)20-25-10-17(22)11-26-20/h8-11,14H,3-6,12-13H2,1-2H3/t14-/m1/s1
InChIKeyDNBZDEMHNGJJIC-CQSZACIVSA-N
MW426.45 g/mol
LogP1.68
Rot. Bonds3

About (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475888) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475888
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCOC1(C(=O)N2Cc3cncc(C#N)c3OC[C@H]2C)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H23FN6O3/c1-14-13-31-18-15(7-23)8-24-9-16(18)12-28(14)19(29)21(30-2)3-5-27(6-4-21)20-25-10-17(22)11-26-20/h8-11,14H,3-6,12-13H2,1-2H3/t14-/m1/s1
InChIKeyDNBZDEMHNGJJIC-CQSZACIVSA-N
XLogP1.68
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Related Compounds

4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475890
(3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443060
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-[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
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
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-(4-ethylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146495645
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-[1-(3,5-difluoro-6-methoxy-2-pyridinyl)-4-methoxypiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile;1-(3,5-difluoro-6-methoxy-2-pyridinyl)-4-methoxypiperidine-4-carboxylic acid;methyl 4-methoxypiperidine-4-carboxylate;methyl 4-methoxy-1-(3,5,6-trifluoro-2-pyridinyl)piperidine-4-carboxylate;2,3,5,6-tetrafluoropyridine;2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carbonitrile;dihydrochloride
CID 163493147

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475888) is (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is COC1(C(=O)N2Cc3cncc(C#N)c3OC[C@H]2C)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is DNBZDEMHNGJJIC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14-13-31-18-15(7-23)8-24-9-16(18)12-28(14)19(29)21(30-2)3-5-27(6-4-21)20-25-10-17(22)11-26-20/h8-11,14H,3-6,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 426.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).