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

C24H22ClFN4O — CID 166553358

IUPAC[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
SMILESNCc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C24H22ClFN4O/c25-22-12-21(30-6-4-17-10-19(26)1-2-23(17)30)11-18-15-29(7-8-31-24(18)22)14-16-3-5-28-20(9-16)13-27/h1-6,9-12H,7-8,13-15,27H2
InChIKeySAOIPVAAKHIHRO-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.67
Rot. Bonds4

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

[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine (PubChem CID 166553358) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
PubChem CID166553358
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
SMILESNCc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1
InChIInChI=1S/C24H22ClFN4O/c25-22-12-21(30-6-4-17-10-19(26)1-2-23(17)30)11-18-15-29(7-8-31-24(18)22)14-16-3-5-28-20(9-16)13-27/h1-6,9-12H,7-8,13-15,27H2
InChIKeySAOIPVAAKHIHRO-UHFFFAOYSA-N
XLogP4.67
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]pyridin-2-amine
CID 166553239
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
CID 166553243
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
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]-2-methylpyridazin-3-one
CID 171833462
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-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167277885
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-fluoropyrrolo[2,3-b]pyridin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 166553218

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine?
The IUPAC name of [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine (CID 166553358) is [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine.
What is the SMILES notation for [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine?
The canonical SMILES for [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine is NCc1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)ccn1.
What is the InChIKey of [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine?
The InChIKey is SAOIPVAAKHIHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c25-22-12-21(30-6-4-17-10-19(26)1-2-23(17)30)11-18-15-29(7-8-31-24(18)22)14-16-3-5-28-20(9-16)13-27/h1-6,9-12H,7-8,13-15,27H2.
What are the key properties of [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine?
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine has a molecular weight of 436.92 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 166553358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).