1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

C20H14ClN3O3 — CID 108811720

IUPAC1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1ccc2ocnc2c1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H14ClN3O3/c21-14-4-1-12(2-5-14)19-15-7-8-24(10-17(15)23-27-19)20(25)13-3-6-18-16(9-13)22-11-26-18/h1-6,9,11H,7-8,10H2
InChIKeyDARFDSCJKCCQQY-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.33
Rot. Bonds2

About 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 108811720) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID108811720
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1ccc2ocnc2c1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H14ClN3O3/c21-14-4-1-12(2-5-14)19-15-7-8-24(10-17(15)23-27-19)20(25)13-3-6-18-16(9-13)22-11-26-18/h1-6,9,11H,7-8,10H2
InChIKeyDARFDSCJKCCQQY-UHFFFAOYSA-N
XLogP4.33
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
CID 108743393
3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
CID 108743396
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 110399432
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 108727008
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
CID 108743362
(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743375
(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108809755
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-naphthalen-1-ylethanone
CID 108743530

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (CID 108811720) is 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is O=C(c1ccc2ocnc2c1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is DARFDSCJKCCQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-14-4-1-12(2-5-14)19-15-7-8-24(10-17(15)23-27-19)20(25)13-3-6-18-16(9-13)22-11-26-18/h1-6,9,11H,7-8,10H2.
What are the key properties of 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 379.80 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 108811720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).