(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C13H15ClN2O4 — CID 155913735

IUPAC(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1ccc(Cl)o1)C2
InChIInChI=1S/C13H15ClN2O4/c1-15-9-5-16(4-8(12(15)17)6-19-7-9)13(18)10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3/t8-,9+/m1/s1
InChIKeyNCNIJFCQPYWFDH-BDAKNGLRSA-N
MW298.73 g/mol
LogP0.86
Rot. Bonds1

About (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155913735) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155913735
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1ccc(Cl)o1)C2
InChIInChI=1S/C13H15ClN2O4/c1-15-9-5-16(4-8(12(15)17)6-19-7-9)13(18)10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3/t8-,9+/m1/s1
InChIKeyNCNIJFCQPYWFDH-BDAKNGLRSA-N
XLogP0.86
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091379
(1S,5R)-7-(6-aminopyridine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910844
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916430
(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135106566
(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163312135
formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
CID 155972751
(5-chlorofuran-2-yl)-(3-chloropiperidin-1-yl)methanone
CID 106689868
formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916899
2-[2-chloro-4-[[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methyl]phenoxy]acetamide
CID 135108092
(5-chlorofuran-2-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 113226423

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155913735) is (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1ccc(Cl)o1)C2.
What is the InChIKey of (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is NCNIJFCQPYWFDH-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-15-9-5-16(4-8(12(15)17)6-19-7-9)13(18)10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 298.73 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155913735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).