(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one

C28H26N2O5S — CID 92663084

IUPAC(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C28H26N2O5S/c31-26(29-14-12-28(13-15-29)34-16-17-35-28)21-10-11-25-23(18-21)30(19-20-6-2-1-3-7-20)27(32)22-8-4-5-9-24(22)36(25)33/h1-11,18H,12-17,19H2/t36-/m1/s1
InChIKeyOUMUSHWKNFGIAN-PSXMRANNSA-N
MW502.59 g/mol
LogP3.99
Rot. Bonds3

About (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 92663084) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID92663084
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C28H26N2O5S/c31-26(29-14-12-28(13-15-29)34-16-17-35-28)21-10-11-25-23(18-21)30(19-20-6-2-1-3-7-20)27(32)22-8-4-5-9-24(22)36(25)33/h1-11,18H,12-17,19H2/t36-/m1/s1
InChIKeyOUMUSHWKNFGIAN-PSXMRANNSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20860997
(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255334
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255364
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 6625003

Frequently Asked Questions

What is the IUPAC name of (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 92663084) is (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OUMUSHWKNFGIAN-PSXMRANNSA-N. The full InChI is InChI=1S/C28H26N2O5S/c31-26(29-14-12-28(13-15-29)34-16-17-35-28)21-10-11-25-23(18-21)30(19-20-6-2-1-3-7-20)27(32)22-8-4-5-9-24(22)36(25)33/h1-11,18H,12-17,19H2/t36-/m1/s1.
What are the key properties of (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 502.59 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 92663084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).