N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide

C22H26ClFN2O3 — CID 59393936

IUPACN-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H26ClFN2O3/c1-28-21-8-5-17(23)14-20(21)25-22(27)9-11-26-10-2-12-29-19(15-26)13-16-3-6-18(24)7-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,25,27)
InChIKeyLPLRXWGBQLXSPW-UHFFFAOYSA-N
MW420.91 g/mol
LogP4.15
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide (PubChem CID 59393936) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
PubChem CID59393936
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H26ClFN2O3/c1-28-21-8-5-17(23)14-20(21)25-22(27)9-11-26-10-2-12-29-19(15-26)13-16-3-6-18(24)7-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,25,27)
InChIKeyLPLRXWGBQLXSPW-UHFFFAOYSA-N
XLogP4.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 51964095
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(3R)-1-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
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N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide (CID 59393936) is N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide is COc1ccc(Cl)cc1NC(=O)CCN1CCCOC(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide?
The InChIKey is LPLRXWGBQLXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-28-21-8-5-17(23)14-20(21)25-22(27)9-11-26-10-2-12-29-19(15-26)13-16-3-6-18(24)7-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide has a molecular weight of 420.91 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide is sourced from PubChem (CID 59393936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).