(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H19ClN4O2 — CID 135110178

IUPAC(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2
InChIInChI=1S/C18H19ClN4O2/c19-15-3-1-13(2-4-15)17-20-5-12(6-21-17)7-23-8-14-10-25-11-16(9-23)22-18(14)24/h1-6,14,16H,7-11H2,(H,22,24)/t14-,16+/m1/s1
InChIKeyILOCTDCUIBDDSH-ZBFHGGJFSA-N
MW358.83 g/mol
LogP1.74
Rot. Bonds3

About (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135110178) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135110178
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2
InChIInChI=1S/C18H19ClN4O2/c19-15-3-1-13(2-4-15)17-20-5-12(6-21-17)7-23-8-14-10-25-11-16(9-23)22-18(14)24/h1-6,14,16H,7-11H2,(H,22,24)/t14-,16+/m1/s1
InChIKeyILOCTDCUIBDDSH-ZBFHGGJFSA-N
XLogP1.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918308
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155971785
(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910897
(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135097469
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919211
(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797
(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70772902

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135110178) is (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1cnc(-c3ccc(Cl)cc3)nc1)C2.
What is the InChIKey of (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is ILOCTDCUIBDDSH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-15-3-1-13(2-4-15)17-20-5-12(6-21-17)7-23-8-14-10-25-11-16(9-23)22-18(14)24/h1-6,14,16H,7-11H2,(H,22,24)/t14-,16+/m1/s1.
What are the key properties of (1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 358.83 g/mol, XLogP of 1.74, 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-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135110178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).