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

C22H19ClN2O2 — CID 167277885

IUPAC9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(-n2ccc3ccccc32)cc2c1OCCN(Cc1ccoc1)C2
InChIInChI=1S/C22H19ClN2O2/c23-20-12-19(25-7-5-17-3-1-2-4-21(17)25)11-18-14-24(8-10-27-22(18)20)13-16-6-9-26-15-16/h1-7,9,11-12,15H,8,10,13-14H2
InChIKeyPASHZOGBFSGPBE-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.27
Rot. Bonds3

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

9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 167277885) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID167277885
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(-n2ccc3ccccc32)cc2c1OCCN(Cc1ccoc1)C2
InChIInChI=1S/C22H19ClN2O2/c23-20-12-19(25-7-5-17-3-1-2-4-21(17)25)11-18-14-24(8-10-27-22(18)20)13-16-6-9-26-15-16/h1-7,9,11-12,15H,8,10,13-14H2
InChIKeyPASHZOGBFSGPBE-UHFFFAOYSA-N
XLogP5.27
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 167277885) is 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine is Clc1cc(-n2ccc3ccccc32)cc2c1OCCN(Cc1ccoc1)C2.
What is the InChIKey of 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PASHZOGBFSGPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-20-12-19(25-7-5-17-3-1-2-4-21(17)25)11-18-14-24(8-10-27-22(18)20)13-16-6-9-26-15-16/h1-7,9,11-12,15H,8,10,13-14H2.
What are the key properties of 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 378.86 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 167277885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).