15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

C19H23ClN4O3 — CID 133069203

IUPAC15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCn1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)n1
InChIInChI=1S/C19H23ClN4O3/c1-23-11-7-16(22-23)19(26)24-9-3-2-8-21-18(25)15-13-14(20)5-6-17(15)27-12-4-10-24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,21,25)
InChIKeyVBHOJSHEJIPFSS-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.51
Rot. Bonds1

About 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one

15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (PubChem CID 133069203) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.

Molecular Properties

Compound Name15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
PubChem CID133069203
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
SMILESCn1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)n1
InChIInChI=1S/C19H23ClN4O3/c1-23-11-7-16(22-23)19(26)24-9-3-2-8-21-18(25)15-13-14(20)5-6-17(15)27-12-4-10-24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,21,25)
InChIKeyVBHOJSHEJIPFSS-UHFFFAOYSA-N
XLogP2.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one with MolForge

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Related Compounds

15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580
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
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
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
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
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935
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
(4R)-17-chloro-4-propan-2-yl-8-(pyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067601
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066241
(4R)-17-chloro-8-(2-methylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069235

Frequently Asked Questions

What is the IUPAC name of 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The IUPAC name of 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one (CID 133069203) is 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one.
What is the SMILES notation for 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The canonical SMILES for 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is Cn1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)n1.
What is the InChIKey of 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
The InChIKey is VBHOJSHEJIPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-23-11-7-16(22-23)19(26)24-9-3-2-8-21-18(25)15-13-14(20)5-6-17(15)27-12-4-10-24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,21,25).
What are the key properties of 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one?
15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one has a molecular weight of 390.87 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-6-(1-methylpyrazole-3-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one is sourced from PubChem (CID 133069203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).