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

C24H24ClN3O2 — CID 122180284

IUPAC7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(N2CCc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H24ClN3O2/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/h2-5,7,11-14H,6,8-10,15-16H2,1H3
InChIKeySHGZCMNVWJYUFS-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.83
Rot. Bonds4

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

7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180284) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180284
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(N2CCc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H24ClN3O2/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/h2-5,7,11-14H,6,8-10,15-16H2,1H3
InChIKeySHGZCMNVWJYUFS-UHFFFAOYSA-N
XLogP4.83
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180270
7-indol-1-yl-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180274
7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180277
7-(4-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180278
7-(5-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180279
7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180280
1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile
CID 122180282
7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180283
7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180281
N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10137314
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10184094
N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline
CID 18453309

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180284) is 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(N2CCc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SHGZCMNVWJYUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/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/h2-5,7,11-14H,6,8-10,15-16H2,1H3.
What are the key properties of 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 421.93 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).