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

C20H23ClN4O3 — CID 110064426

IUPAC14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCc1ncc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)cn1
InChIInChI=1S/C20H23ClN4O3/c1-14-22-12-15(13-23-14)19(26)25-8-4-3-7-24(2)20(27)17-11-16(21)5-6-18(17)28-10-9-25/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKOLBDGQCIZHDPL-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.83
Rot. Bonds1

About 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

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 (PubChem CID 110064426) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID110064426
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCc1ncc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)cn1
InChIInChI=1S/C20H23ClN4O3/c1-14-22-12-15(13-23-14)19(26)25-8-4-3-7-24(2)20(27)17-11-16(21)5-6-18(17)28-10-9-25/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyKOLBDGQCIZHDPL-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
(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
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
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
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
(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
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-(2-methylpyrimidine-5-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-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (CID 110064426) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)cn1.
What is the InChIKey of 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?
The InChIKey is KOLBDGQCIZHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-14-22-12-15(13-23-14)19(26)25-8-4-3-7-24(2)20(27)17-11-16(21)5-6-18(17)28-10-9-25/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 402.88 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110064426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).