14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

C24H24ClN3O3 — CID 110064448

IUPAC14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2ccc3ncccc3c2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C24H24ClN3O3/c1-27-11-2-3-12-28(13-14-31-22-9-7-19(25)16-20(22)24(27)30)23(29)18-6-8-21-17(15-18)5-4-10-26-21/h4-10,15-16H,2-3,11-14H2,1H3
InChIKeyVRPBIXDXFZJYFY-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.28
Rot. Bonds1

About 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one

14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (PubChem CID 110064448) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.

Molecular Properties

Compound Name14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID110064448
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2ccc3ncccc3c2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C24H24ClN3O3/c1-27-11-2-3-12-28(13-14-31-22-9-7-19(25)16-20(22)24(27)30)23(29)18-6-8-21-17(15-18)5-4-10-26-21/h4-10,15-16H,2-3,11-14H2,1H3
InChIKeyVRPBIXDXFZJYFY-UHFFFAOYSA-N
XLogP4.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064426
14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064427
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133067769
(14S)-19-chloro-7-(3-fluoro-4-methylbenzoyl)-12,14,15-trimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 110074796
14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-15-chloro-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069118
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223
(14S)-19-chloro-12,15-dimethyl-14-propan-2-yl-7-(1H-pyrazole-5-carbonyl)-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133065893
[4-(2-aminoethyl)piperazin-1-yl]-quinolin-6-ylmethanone
CID 62850573
15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133066437

Frequently Asked Questions

What is the IUPAC name of 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The IUPAC name of 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (CID 110064448) is 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one.
What is the SMILES notation for 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The canonical SMILES for 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is CN1CCCCN(C(=O)c2ccc3ncccc3c2)CCOc2ccc(Cl)cc2C1=O.
What is the InChIKey of 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
The InChIKey is VRPBIXDXFZJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-27-11-2-3-12-28(13-14-31-22-9-7-19(25)16-20(22)24(27)30)23(29)18-6-8-21-17(15-18)5-4-10-26-21/h4-10,15-16H,2-3,11-14H2,1H3.
What are the key properties of 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one?
14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one has a molecular weight of 437.93 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one is sourced from PubChem (CID 110064448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).