methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate

C25H21ClFN3O3 — CID 166553243

IUPACmethyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C25H21ClFN3O3/c1-32-25(31)22-10-16(4-6-28-22)14-29-8-9-33-24-18(15-29)12-20(13-21(24)26)30-7-5-17-11-19(27)2-3-23(17)30/h2-7,10-13H,8-9,14-15H2,1H3
InChIKeyLBVHOZSQYSOODO-UHFFFAOYSA-N
MW465.91 g/mol
LogP5.00
Rot. Bonds4

About methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate

methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate (PubChem CID 166553243) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
PubChem CID166553243
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Namemethyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C25H21ClFN3O3/c1-32-25(31)22-10-16(4-6-28-22)14-29-8-9-33-24-18(15-29)12-20(13-21(24)26)30-7-5-17-11-19(27)2-3-23(17)30/h2-7,10-13H,8-9,14-15H2,1H3
InChIKeyLBVHOZSQYSOODO-UHFFFAOYSA-N
XLogP5.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanol
CID 166552859
[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]pyridin-2-amine
CID 166553239
9-chloro-7-(5-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
CID 171833462
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
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-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 166553109
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1-oxo-1λ6-thia-2-azacyclohexa-1,3,5-trien-1-amine
CID 166553350
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate (CID 166553243) is methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1.
What is the InChIKey of methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate?
The InChIKey is LBVHOZSQYSOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c1-32-25(31)22-10-16(4-6-28-22)14-29-8-9-33-24-18(15-29)12-20(13-21(24)26)30-7-5-17-11-19(27)2-3-23(17)30/h2-7,10-13H,8-9,14-15H2,1H3.
What are the key properties of methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate?
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate has a molecular weight of 465.91 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 166553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).