(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C31H25ClN4O5S — CID 92906407

IUPAC(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C31H25ClN4O5S/c32-23-8-5-21(6-9-23)20-35-27-19-22(7-14-29(27)42(41)28-4-2-1-3-26(28)31(35)38)30(37)34-17-15-33(16-18-34)24-10-12-25(13-11-24)36(39)40/h1-14,19H,15-18,20H2/t42-/m1/s1
InChIKeyZUJXLBFPBCBPFZ-HUESYALOSA-N
MW601.08 g/mol
LogP5.54
Rot. Bonds5

About (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 92906407) has the molecular formula C31H25ClN4O5S and a molecular weight of 601.08 g/mol. Its IUPAC name is (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID92906407
Molecular FormulaC31H25ClN4O5S
Molecular Weight601.08 g/mol
Exact Mass600.12
IUPAC Name(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C31H25ClN4O5S/c32-23-8-5-21(6-9-23)20-35-27-19-22(7-14-29(27)42(41)28-4-2-1-3-26(28)31(35)38)30(37)34-17-15-33(16-18-34)24-10-12-25(13-11-24)36(39)40/h1-14,19H,15-18,20H2/t42-/m1/s1
InChIKeyZUJXLBFPBCBPFZ-HUESYALOSA-N
XLogP5.54
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
(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-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
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
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663084

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 92906407) is (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is ZUJXLBFPBCBPFZ-HUESYALOSA-N. The full InChI is InChI=1S/C31H25ClN4O5S/c32-23-8-5-21(6-9-23)20-35-27-19-22(7-14-29(27)42(41)28-4-2-1-3-26(28)31(35)38)30(37)34-17-15-33(16-18-34)24-10-12-25(13-11-24)36(39)40/h1-14,19H,15-18,20H2/t42-/m1/s1.
What are the key properties of (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 601.08 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 92906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).