7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C22H22ClN3O3 — CID 25232475

IUPAC7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H22ClN3O3/c23-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)25-20(21(27)24-18)26-10-8-22(9-11-26)28-12-13-29-22/h1-7,14,20H,8-13H2,(H,24,27)
InChIKeyBDNIXJSCRHGNRM-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.29
Rot. Bonds2

About 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 25232475) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID25232475
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H22ClN3O3/c23-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)25-20(21(27)24-18)26-10-8-22(9-11-26)28-12-13-29-22/h1-7,14,20H,8-13H2,(H,24,27)
InChIKeyBDNIXJSCRHGNRM-UHFFFAOYSA-N
XLogP3.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 25232475) is 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1N1CCC2(CC1)OCCO2.
What is the InChIKey of 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BDNIXJSCRHGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)25-20(21(27)24-18)26-10-8-22(9-11-26)28-12-13-29-22/h1-7,14,20H,8-13H2,(H,24,27).
What are the key properties of 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 411.89 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 25232475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).