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

C24H22FN3O2 — CID 122180283

IUPAC7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3cc(F)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22FN3O2/c1-29-23-13-21(28-8-6-18-11-20(25)4-5-22(18)28)12-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3
InChIKeyLWOIITKSUXALHD-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.57
Rot. Bonds4

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

7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180283) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180283
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3cc(F)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22FN3O2/c1-29-23-13-21(28-8-6-18-11-20(25)4-5-22(18)28)12-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3
InChIKeyLWOIITKSUXALHD-UHFFFAOYSA-N
XLogP4.57
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180283) is 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-n2ccc3cc(F)ccc32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LWOIITKSUXALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-29-23-13-21(28-8-6-18-11-20(25)4-5-22(18)28)12-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3.
What are the key properties of 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 403.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).