4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile

C14H15ClN4O2 — CID 138460504

IUPAC4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
SMILESN#CN1CCN(C(=O)N2CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C14H15ClN4O2/c15-11-1-2-12-13(9-11)21-8-7-19(12)14(20)18-5-3-17(10-16)4-6-18/h1-2,9H,3-8H2
InChIKeyDWAUWPGOHCFZRH-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.76
Rot. Bonds

About 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile

4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile (PubChem CID 138460504) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile.

Molecular Properties

Compound Name4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
PubChem CID138460504
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
SMILESN#CN1CCN(C(=O)N2CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C14H15ClN4O2/c15-11-1-2-12-13(9-11)21-8-7-19(12)14(20)18-5-3-17(10-16)4-6-18/h1-2,9H,3-8H2
InChIKeyDWAUWPGOHCFZRH-UHFFFAOYSA-N
XLogP1.76
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-[4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 138460592
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone
CID 138460609
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449
1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
CID 166358373
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699359
[6-(5-bromopyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460288
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699314
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(3-methoxypyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460611
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460370

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile?
The IUPAC name of 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile (CID 138460504) is 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile.
What is the SMILES notation for 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile?
The canonical SMILES for 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile is N#CN1CCN(C(=O)N2CCOc3cc(Cl)ccc32)CC1.
What is the InChIKey of 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile?
The InChIKey is DWAUWPGOHCFZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-11-1-2-12-13(9-11)21-8-7-19(12)14(20)18-5-3-17(10-16)4-6-18/h1-2,9H,3-8H2.
What are the key properties of 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile?
4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile has a molecular weight of 306.75 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile is sourced from PubChem (CID 138460504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).