(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone

C19H22ClN3O3 — CID 127907855

IUPAC(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2coc(C3CCOCC3)n2)c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3O3/c1-22-7-2-8-23(17-11-14(20)3-4-16(17)22)19(24)15-12-26-18(21-15)13-5-9-25-10-6-13/h3-4,11-13H,2,5-10H2,1H3
InChIKeyQZGRSZVRSFMXHL-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.71
Rot. Bonds2

About (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone

(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone (PubChem CID 127907855) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
PubChem CID127907855
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2coc(C3CCOCC3)n2)c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3O3/c1-22-7-2-8-23(17-11-14(20)3-4-16(17)22)19(24)15-12-26-18(21-15)13-5-9-25-10-6-13/h3-4,11-13H,2,5-10H2,1H3
InChIKeyQZGRSZVRSFMXHL-UHFFFAOYSA-N
XLogP3.71
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone (CID 127907855) is (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone is CN1CCCN(C(=O)c2coc(C3CCOCC3)n2)c2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The InChIKey is QZGRSZVRSFMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-22-7-2-8-23(17-11-14(20)3-4-16(17)22)19(24)15-12-26-18(21-15)13-5-9-25-10-6-13/h3-4,11-13H,2,5-10H2,1H3.
What are the key properties of (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone has a molecular weight of 375.86 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 127907855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).