7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid

C31H29ClN4O5 — CID 21446958

IUPAC7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid
SMILESCN1CCN(C2=C3N=c4cc(Cl)ccc4=C3Oc3ccccc3N2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H25ClN4O.C4H4O4/c1-30-13-15-31(16-14-30)27-25-26(21-12-11-20(28)17-22(21)29-25)33-24-10-6-5-9-23(24)32(27)18-19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-12,17H,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRKSFWKJTHMRELL-WLHGVMLRSA-N
MW573.05 g/mol
LogP3.31
Rot. Bonds5

About 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid

7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid (PubChem CID 21446958) has the molecular formula C31H29ClN4O5 and a molecular weight of 573.05 g/mol. Its IUPAC name is 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid
PubChem CID21446958
Molecular FormulaC31H29ClN4O5
Molecular Weight573.05 g/mol
Exact Mass572.18
IUPAC Name7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid
SMILESCN1CCN(C2=C3N=c4cc(Cl)ccc4=C3Oc3ccccc3N2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H25ClN4O.C4H4O4/c1-30-13-15-31(16-14-30)27-25-26(21-12-11-20(28)17-22(21)29-25)33-24-10-6-5-9-23(24)32(27)18-19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-12,17H,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRKSFWKJTHMRELL-WLHGVMLRSA-N
XLogP3.31
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
CID 66694743
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
CID 70155904
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 46373724
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 20838167
4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
CID 4518652
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide
CID 69199362

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid?
The IUPAC name of 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid (CID 21446958) is 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid.
What is the SMILES notation for 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid?
The canonical SMILES for 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid is CN1CCN(C2=C3N=c4cc(Cl)ccc4=C3Oc3ccccc3N2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid?
The InChIKey is RKSFWKJTHMRELL-WLHGVMLRSA-N. The full InChI is InChI=1S/C27H25ClN4O.C4H4O4/c1-30-13-15-31(16-14-30)27-25-26(21-12-11-20(28)17-22(21)29-25)33-24-10-6-5-9-23(24)32(27)18-19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-12,17H,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid?
7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid has a molecular weight of 573.05 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid is sourced from PubChem (CID 21446958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).