(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone

C19H19ClF2N4O3 — CID 138460449

IUPAC(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(OC(F)F)cn2)CC1)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClF2N4O3/c20-13-1-3-15-16(11-13)28-10-9-26(15)19(27)25-7-5-24(6-8-25)17-4-2-14(12-23-17)29-18(21)22/h1-4,11-12,18H,5-10H2
InChIKeyCWPIVJGXPQXDFV-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.48
Rot. Bonds3

About (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 138460449) has the molecular formula C19H19ClF2N4O3 and a molecular weight of 424.84 g/mol. Its IUPAC name is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID138460449
Molecular FormulaC19H19ClF2N4O3
Molecular Weight424.84 g/mol
Exact Mass424.11
IUPAC Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(OC(F)F)cn2)CC1)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClF2N4O3/c20-13-1-3-15-16(11-13)28-10-9-26(15)19(27)25-7-5-24(6-8-25)17-4-2-14(12-23-17)29-18(21)22/h1-4,11-12,18H,5-10H2
InChIKeyCWPIVJGXPQXDFV-UHFFFAOYSA-N
XLogP3.48
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-[5-(difluoromethoxy)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699419
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
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)-[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)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
[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-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
(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
4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
CID 138460504
(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 (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone (CID 138460449) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone is O=C(N1CCN(c2ccc(OC(F)F)cn2)CC1)N1CCOc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is CWPIVJGXPQXDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3/c20-13-1-3-15-16(11-13)28-10-9-26(15)19(27)25-7-5-24(6-8-25)17-4-2-14(12-23-17)29-18(21)22/h1-4,11-12,18H,5-10H2.
What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone?
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 424.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 138460449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).