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

C18H21ClN4O3 — CID 110064427

IUPAC14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2ccn[nH]2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H21ClN4O3/c1-22-8-2-3-9-23(18(25)15-6-7-20-21-15)10-11-26-16-5-4-13(19)12-14(16)17(22)24/h4-7,12H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyOGOWYFBKGXUIFN-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.45
Rot. Bonds1

About 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

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 (PubChem CID 110064427) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
PubChem CID110064427
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
SMILESCN1CCCCN(C(=O)c2ccn[nH]2)CCOc2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H21ClN4O3/c1-22-8-2-3-9-23(18(25)15-6-7-20-21-15)10-11-26-16-5-4-13(19)12-14(16)17(22)24/h4-7,12H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyOGOWYFBKGXUIFN-UHFFFAOYSA-N
XLogP2.45
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCCN(C(=O)c2ccn[nH]2)CCOc2ccc(Cl)cc2C1=O.
What is the InChIKey of 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?
The InChIKey is OGOWYFBKGXUIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-22-8-2-3-9-23(18(25)15-6-7-20-21-15)10-11-26-16-5-4-13(19)12-14(16)17(22)24/h4-7,12H,2-3,8-11H2,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 376.84 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110064427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).