(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone

C28H29N3O5 — CID 42688915

IUPAC(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1
InChIInChI=1S/C28H29N3O5/c1-33-20-16-19(17-21(18-20)34-2)28(32)31-13-7-12-30(14-15-31)27-22-8-6-11-25(35-3)26(22)36-24-10-5-4-9-23(24)29-27/h4-6,8-11,16-18H,7,12-15H2,1-3H3
InChIKeyRRHPFLKIXZZCQM-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.74
Rot. Bonds4

About (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42688915) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42688915
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1
InChIInChI=1S/C28H29N3O5/c1-33-20-16-19(17-21(18-20)34-2)28(32)31-13-7-12-30(14-15-31)27-22-8-6-11-25(35-3)26(22)36-24-10-5-4-9-23(24)29-27/h4-6,8-11,16-18H,7,12-15H2,1-3H3
InChIKeyRRHPFLKIXZZCQM-UHFFFAOYSA-N
XLogP4.74
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688926
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (CID 42688915) is (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RRHPFLKIXZZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-33-20-16-19(17-21(18-20)34-2)28(32)31-13-7-12-30(14-15-31)27-22-8-6-11-25(35-3)26(22)36-24-10-5-4-9-23(24)29-27/h4-6,8-11,16-18H,7,12-15H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 487.56 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42688915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).