N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride

C20H31Cl4N3O3 — CID 66975089

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CN1CCCC1)N(CCO)C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H29Cl2N3O3.2ClH/c21-17-4-3-15(11-18(17)22)20-16(12-23-5-10-28-20)13-25(8-9-26)19(27)14-24-6-1-2-7-24;;/h3-4,11,16,20,23,26H,1-2,5-10,12-14H2;2*1H/t16-,20-;;/m0../s1
InChIKeyUFNSATFYHSJHMV-RGORWKLOSA-N
MW503.30 g/mol
LogP3.03
Rot. Bonds7

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride (PubChem CID 66975089) has the molecular formula C20H31Cl4N3O3 and a molecular weight of 503.30 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride
PubChem CID66975089
Molecular FormulaC20H31Cl4N3O3
Molecular Weight503.30 g/mol
Exact Mass501.11
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CN1CCCC1)N(CCO)C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H29Cl2N3O3.2ClH/c21-17-4-3-15(11-18(17)22)20-16(12-23-5-10-28-20)13-25(8-9-26)19(27)14-24-6-1-2-7-24;;/h3-4,11,16,20,23,26H,1-2,5-10,12-14H2;2*1H/t16-,20-;;/m0../s1
InChIKeyUFNSATFYHSJHMV-RGORWKLOSA-N
XLogP3.03
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride (CID 66975089) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride is Cl.Cl.O=C(CN1CCCC1)N(CCO)C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride?
The InChIKey is UFNSATFYHSJHMV-RGORWKLOSA-N. The full InChI is InChI=1S/C20H29Cl2N3O3.2ClH/c21-17-4-3-15(11-18(17)22)20-16(12-23-5-10-28-20)13-25(8-9-26)19(27)14-24-6-1-2-7-24;;/h3-4,11,16,20,23,26H,1-2,5-10,12-14H2;2*1H/t16-,20-;;/m0../s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride has a molecular weight of 503.30 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride is sourced from PubChem (CID 66975089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).