(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride

C16H21Cl2N3O4 — CID 155972133

IUPAC(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride
SMILESCl.NCCOc1ccc(Cl)cc1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H20ClN3O4.ClH/c17-11-1-2-14(24-4-3-18)13(5-11)16(22)20-6-10-8-23-9-12(7-20)19-15(10)21;/h1-2,5,10,12H,3-4,6-9,18H2,(H,19,21);1H/t10-,12+;/m1./s1
InChIKeyNRDMHJVREZUSGT-IYJPBCIQSA-N
MW390.27 g/mol
LogP0.69
Rot. Bonds4

About (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride

(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride (PubChem CID 155972133) has the molecular formula C16H21Cl2N3O4 and a molecular weight of 390.27 g/mol. Its IUPAC name is (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride
PubChem CID155972133
Molecular FormulaC16H21Cl2N3O4
Molecular Weight390.27 g/mol
Exact Mass389.09
IUPAC Name(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride
SMILESCl.NCCOc1ccc(Cl)cc1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H20ClN3O4.ClH/c17-11-1-2-14(24-4-3-18)13(5-11)16(22)20-6-10-8-23-9-12(7-20)19-15(10)21;/h1-2,5,10,12H,3-4,6-9,18H2,(H,19,21);1H/t10-,12+;/m1./s1
InChIKeyNRDMHJVREZUSGT-IYJPBCIQSA-N
XLogP0.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298
[2-(2-aminoethoxy)-5-chlorophenyl]-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]methanone
CID 155506511
[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171708461
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
[2-(2-aminoethoxy)-5-fluorophenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 166174937
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119414568
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride?
The IUPAC name of (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride (CID 155972133) is (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride.
What is the SMILES notation for (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride?
The canonical SMILES for (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride is Cl.NCCOc1ccc(Cl)cc1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2.
What is the InChIKey of (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride?
The InChIKey is NRDMHJVREZUSGT-IYJPBCIQSA-N. The full InChI is InChI=1S/C16H20ClN3O4.ClH/c17-11-1-2-14(24-4-3-18)13(5-11)16(22)20-6-10-8-23-9-12(7-20)19-15(10)21;/h1-2,5,10,12H,3-4,6-9,18H2,(H,19,21);1H/t10-,12+;/m1./s1.
What are the key properties of (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride?
(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride has a molecular weight of 390.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride is sourced from PubChem (CID 155972133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).