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

C24H21ClFN3O2 — CID 122180297

IUPAC4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
SMILESC[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIInChI=1S/C24H21ClFN3O2/c1-15-14-31-24-18(13-28(15)12-16-4-6-27-23(30)8-16)10-20(11-21(24)25)29-7-5-17-9-19(26)2-3-22(17)29/h2-11,15H,12-14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyQWLAGTVXPWWBIB-OAHLLOKOSA-N
MW437.90 g/mol
LogP4.89
Rot. Bonds3

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

4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one (PubChem CID 122180297) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
PubChem CID122180297
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
SMILESC[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIInChI=1S/C24H21ClFN3O2/c1-15-14-31-24-18(13-28(15)12-16-4-6-27-23(30)8-16)10-20(11-21(24)25)29-7-5-17-9-19(26)2-3-22(17)29/h2-11,15H,12-14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyQWLAGTVXPWWBIB-OAHLLOKOSA-N
XLogP4.89
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CID 56927669
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-7-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080514
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-4-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080596
N-(2-(7-chloro-3-oxo-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)ethyl)-2-(1H-indol-1-yl)acetamide
CID 91632322
4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
CID 162403813
2-(2-chloro-4-fluorophenoxy)-N-(3-indol-1-ylpropyl)acetamide
CID 9120019
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(diethylamino)ethyl]indol-5-yl]acetamide
CID 9912442
1-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl]-N-methylpiperidine-4-carboxamide
CID 19065936
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]piperidin-2-one
CID 76460608
4-(5-chloroindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide
CID 90718339
2-[1-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl]piperidin-4-yl]-N-methylacetamide
CID 139726876
9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552843

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one (CID 122180297) is 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one is C[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1.
What is the InChIKey of 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
The InChIKey is QWLAGTVXPWWBIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c1-15-14-31-24-18(13-28(15)12-16-4-6-27-23(30)8-16)10-20(11-21(24)25)29-7-5-17-9-19(26)2-3-22(17)29/h2-11,15H,12-14H2,1H3,(H,27,30)/t15-/m1/s1.
What are the key properties of 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one?
4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one has a molecular weight of 437.90 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 122180297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).