[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane

C24H24ClN5O2S — CID 167276555

IUPAC[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1
InChIInChI=1S/C24H24ClN5O2S/c1-16-3-4-22-18(9-16)5-6-30(22)20-10-19-15-29(7-8-32-23(19)21(25)11-20)14-17-12-27-24(28-13-17)33(2,26)31/h3-6,9-13,26H,7-8,14-15H2,1-2H3
InChIKeyMUVAVRDUFONKPX-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.81
Rot. Bonds4

About [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane

[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 167276555) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID167276555
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1
InChIInChI=1S/C24H24ClN5O2S/c1-16-3-4-22-18(9-16)5-6-30(22)20-10-19-15-29(7-8-32-23(19)21(25)11-20)14-17-12-27-24(28-13-17)33(2,26)31/h3-6,9-13,26H,7-8,14-15H2,1-2H3
InChIKeyMUVAVRDUFONKPX-UHFFFAOYSA-N
XLogP4.81
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
9-chloro-7-(5-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397
9-chloro-7-(5-chloropyrrolo[2,3-c]pyridin-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552909
2-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]acetonitrile
CID 166552977
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
CID 171833462
5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
CID 171833403
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
CID 166553239
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
CID 166553358
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanol
CID 166552859
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
CID 166553243

Frequently Asked Questions

What is the IUPAC name of [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane (CID 167276555) is [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(C)ccc54)cc3C2)cn1.
What is the InChIKey of [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is MUVAVRDUFONKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-16-3-4-22-18(9-16)5-6-30(22)20-10-19-15-29(7-8-32-23(19)21(25)11-20)14-17-12-27-24(28-13-17)33(2,26)31/h3-6,9-13,26H,7-8,14-15H2,1-2H3.
What are the key properties of [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane?
[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 482.01 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 167276555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).