3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one

C24H36ClN3O3 — CID 45174839

IUPAC3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC1CN(CCC(=O)N2CCC(C(C)N3CCOCC3)CC2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C24H36ClN3O3/c1-18-16-26(17-21-15-22(25)3-4-23(21)31-18)8-7-24(29)28-9-5-20(6-10-28)19(2)27-11-13-30-14-12-27/h3-4,15,18-20H,5-14,16-17H2,1-2H3
InChIKeyJOGGURQWQNYTPZ-UHFFFAOYSA-N
MW450.02 g/mol
LogP3.27
Rot. Bonds5

About 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one

3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 45174839) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID45174839
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC1CN(CCC(=O)N2CCC(C(C)N3CCOCC3)CC2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C24H36ClN3O3/c1-18-16-26(17-21-15-22(25)3-4-23(21)31-18)8-7-24(29)28-9-5-20(6-10-28)19(2)27-11-13-30-14-12-27/h3-4,15,18-20H,5-14,16-17H2,1-2H3
InChIKeyJOGGURQWQNYTPZ-UHFFFAOYSA-N
XLogP3.27
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
(4-chloro-2-hydroxyphenyl)-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 56904274
1-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95874166
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
CID 118757518
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
CID 45169907
N-[5-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]thiophen-2-yl]acetamide
CID 45238125
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
CID 126462789

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one (CID 45174839) is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one is CC1CN(CCC(=O)N2CCC(C(C)N3CCOCC3)CC2)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is JOGGURQWQNYTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-18-16-26(17-21-15-22(25)3-4-23(21)31-18)8-7-24(29)28-9-5-20(6-10-28)19(2)27-11-13-30-14-12-27/h3-4,15,18-20H,5-14,16-17H2,1-2H3.
What are the key properties of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one?
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 450.02 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45174839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).