(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C19H24N4O2 — CID 135089296

IUPAC(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(-n2cccn2)c1
InChIInChI=1S/C19H24N4O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-20-23)10-22-8-15-11-25-12-16(9-22)21-19(15)24/h3-7,15-16H,8-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyDZZSTDCNUSVYAJ-CVEARBPZSA-N
MW340.43 g/mol
LogP1.44
Rot. Bonds3

About (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135089296) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135089296
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(-n2cccn2)c1
InChIInChI=1S/C19H24N4O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-20-23)10-22-8-15-11-25-12-16(9-22)21-19(15)24/h3-7,15-16H,8-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyDZZSTDCNUSVYAJ-CVEARBPZSA-N
XLogP1.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135089296) is (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cc(C)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(-n2cccn2)c1.
What is the InChIKey of (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is DZZSTDCNUSVYAJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-20-23)10-22-8-15-11-25-12-16(9-22)21-19(15)24/h3-7,15-16H,8-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 340.43 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135089296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).