(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

C18H19ClN2O3 — CID 90653520

IUPAC(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1=Cc3cc(Cl)ccc3OC1)C2
InChIInChI=1S/C18H19ClN2O3/c19-14-4-5-16-12(7-14)6-13(10-24-16)18(23)21-8-11-2-1-3-15(9-21)20-17(11)22/h4-7,11,15H,1-3,8-10H2,(H,20,22)/t11-,15+/m1/s1
InChIKeyMMHAGFJAQXINJI-ABAIWWIYSA-N
MW346.81 g/mol
LogP2.24
Rot. Bonds1

About (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 90653520) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID90653520
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1=Cc3cc(Cl)ccc3OC1)C2
InChIInChI=1S/C18H19ClN2O3/c19-14-4-5-16-12(7-14)6-13(10-24-16)18(23)21-8-11-2-1-3-15(9-21)20-17(11)22/h4-7,11,15H,1-3,8-10H2,(H,20,22)/t11-,15+/m1/s1
InChIKeyMMHAGFJAQXINJI-ABAIWWIYSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

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1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
CID 62046256
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
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(6-chloro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119625169
(6-chloro-2H-chromen-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134005447
2-[4-(6-chloro-2H-chromene-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279132
(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713025
6-chloro-N-pyrrolidin-3-yl-2H-chromene-3-carboxamide;hydrochloride
CID 119454003
(6-chloro-2H-chromen-3-yl)-(2-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 72912852
(6-chloro-2H-chromen-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517923

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 90653520) is (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1=Cc3cc(Cl)ccc3OC1)C2.
What is the InChIKey of (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is MMHAGFJAQXINJI-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-14-4-5-16-12(7-14)6-13(10-24-16)18(23)21-8-11-2-1-3-15(9-21)20-17(11)22/h4-7,11,15H,1-3,8-10H2,(H,20,22)/t11-,15+/m1/s1.
What are the key properties of (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 346.81 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 90653520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).