(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone

C18H23ClN2O2 — CID 124626602

IUPAC(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C[C@@H]2CCC=CO2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-3-5-15(13-16)18(22)21-9-4-8-20(10-11-21)14-17-7-1-2-12-23-17/h2-3,5-6,12-13,17H,1,4,7-11,14H2/t17-/m0/s1
InChIKeyLSUJXAXSPSADQJ-KRWDZBQOSA-N
MW334.85 g/mol
LogP3.18
Rot. Bonds3

About (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 124626602) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID124626602
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C[C@@H]2CCC=CO2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-3-5-15(13-16)18(22)21-9-4-8-20(10-11-21)14-17-7-1-2-12-23-17/h2-3,5-6,12-13,17H,1,4,7-11,14H2/t17-/m0/s1
InChIKeyLSUJXAXSPSADQJ-KRWDZBQOSA-N
XLogP3.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95751596
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 124626602) is (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCCN(C[C@@H]2CCC=CO2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LSUJXAXSPSADQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-16-6-3-5-15(13-16)18(22)21-9-4-8-20(10-11-21)14-17-7-1-2-12-23-17/h2-3,5-6,12-13,17H,1,4,7-11,14H2/t17-/m0/s1.
What are the key properties of (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 334.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 124626602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).