1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C30H26ClN7O4 — CID 123591839

IUPAC1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC=CN(N=C)c1ncc(OC)c2c(C(=O)C(=O)N3CCN(C4=Nc5ccccc5Oc5ccc(Cl)cc54)CC3)c[nH]c12
InChIInChI=1S/C30H26ClN7O4/c1-4-38(32-2)29-26-25(24(41-3)17-34-29)20(16-33-26)27(39)30(40)37-13-11-36(12-14-37)28-19-15-18(31)9-10-22(19)42-23-8-6-5-7-21(23)35-28/h4-10,15-17,33H,1-2,11-14H2,3H3
InChIKeyMGSXHCQMDUFXSE-UHFFFAOYSA-N
MW584.04 g/mol
LogP5.00
Rot. Bonds6

About 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123591839) has the molecular formula C30H26ClN7O4 and a molecular weight of 584.04 g/mol. Its IUPAC name is 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID123591839
Molecular FormulaC30H26ClN7O4
Molecular Weight584.04 g/mol
Exact Mass583.17
IUPAC Name1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC=CN(N=C)c1ncc(OC)c2c(C(=O)C(=O)N3CCN(C4=Nc5ccccc5Oc5ccc(Cl)cc54)CC3)c[nH]c12
InChIInChI=1S/C30H26ClN7O4/c1-4-38(32-2)29-26-25(24(41-3)17-34-29)20(16-33-26)27(39)30(40)37-13-11-36(12-14-37)28-19-15-18(31)9-10-22(19)42-23-8-6-5-7-21(23)35-28/h4-10,15-17,33H,1-2,11-14H2,3H3
InChIKeyMGSXHCQMDUFXSE-UHFFFAOYSA-N
XLogP5.00
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
CID 74370997
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
1-[4-(3,4-dihydroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 86274792
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 44817203
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123591839) is 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C=CN(N=C)c1ncc(OC)c2c(C(=O)C(=O)N3CCN(C4=Nc5ccccc5Oc5ccc(Cl)cc54)CC3)c[nH]c12.
What is the InChIKey of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is MGSXHCQMDUFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7O4/c1-4-38(32-2)29-26-25(24(41-3)17-34-29)20(16-33-26)27(39)30(40)37-13-11-36(12-14-37)28-19-15-18(31)9-10-22(19)42-23-8-6-5-7-21(23)35-28/h4-10,15-17,33H,1-2,11-14H2,3H3.
What are the key properties of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 584.04 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-[7-[ethenyl-(methylideneamino)amino]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 123591839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).