9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

C34H25N3O4S — CID 11157395

IUPAC9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C34H25N3O4S/c1-34(31-11-6-16-42-31)28-17-21(12-14-29(28)36-32(38)20-41-34)30-15-13-22(18-35)37(30)33(39)40-19-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-17,27H,19-20H2,1H3,(H,36,38)
InChIKeyQUHIUSHBSGQZMX-UHFFFAOYSA-N
MW571.66 g/mol
LogP7.12
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (PubChem CID 11157395) has the molecular formula C34H25N3O4S and a molecular weight of 571.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
PubChem CID11157395
Molecular FormulaC34H25N3O4S
Molecular Weight571.66 g/mol
Exact Mass571.16
IUPAC Name9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C34H25N3O4S/c1-34(31-11-6-16-42-31)28-17-21(12-14-29(28)36-32(38)20-41-34)30-15-13-22(18-35)37(30)33(39)40-19-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-17,27H,19-20H2,1H3,(H,36,38)
InChIKeyQUHIUSHBSGQZMX-UHFFFAOYSA-N
XLogP7.12
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
9H-fluoren-9-ylmethyl 7-(5-cyano-2-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953984
9H-fluoren-9-ylmethyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167737559
9H-fluoren-9-ylmethyl (2R)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456585
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947
5-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-3-carboxylic acid
CID 138040489

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (CID 11157395) is 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)OCC3c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The InChIKey is QUHIUSHBSGQZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O4S/c1-34(31-11-6-16-42-31)28-17-21(12-14-29(28)36-32(38)20-41-34)30-15-13-22(18-35)37(30)33(39)40-19-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-17,27H,19-20H2,1H3,(H,36,38).
What are the key properties of 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate has a molecular weight of 571.66 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 11157395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).