9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H18ClFN4O — CID 166552853

IUPAC9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cncnc2)CCO3)c1
InChIInChI=1S/C22H18ClFN4O/c23-20-9-19(28-4-3-16-7-18(24)1-2-21(16)28)8-17-13-27(5-6-29-22(17)20)12-15-10-25-14-26-11-15/h1-4,7-11,14H,5-6,12-13H2
InChIKeyZKDDXLCUXQLPHP-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.61
Rot. Bonds3

About 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166552853) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166552853
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cncnc2)CCO3)c1
InChIInChI=1S/C22H18ClFN4O/c23-20-9-19(28-4-3-16-7-18(24)1-2-21(16)28)8-17-13-27(5-6-29-22(17)20)12-15-10-25-14-26-11-15/h1-4,7-11,14H,5-6,12-13H2
InChIKeyZKDDXLCUXQLPHP-UHFFFAOYSA-N
XLogP4.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 166552853) is 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is Fc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cncnc2)CCO3)c1.
What is the InChIKey of 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZKDDXLCUXQLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c23-20-9-19(28-4-3-16-7-18(24)1-2-21(16)28)8-17-13-27(5-6-29-22(17)20)12-15-10-25-14-26-11-15/h1-4,7-11,14H,5-6,12-13H2.
What are the key properties of 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 408.86 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(5-fluoroindol-1-yl)-4-(pyrimidin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).