(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide

C20H20BrClN2O3 — CID 70639491

IUPAC(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide
SMILESCO[C@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)C1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H20BrClN2O3/c1-27-17-10-18(25)23-11-16(12-4-2-6-14(22)8-12)19(17)20(26)24-15-7-3-5-13(21)9-15/h2-9,16-17,19H,10-11H2,1H3,(H,23,25)(H,24,26)/t16-,17+,19?/m1/s1
InChIKeyLMQMGVSGXUJDEG-FQZXCLDYSA-N
MW451.75 g/mol
LogP3.98
Rot. Bonds4

About (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide

(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide (PubChem CID 70639491) has the molecular formula C20H20BrClN2O3 and a molecular weight of 451.75 g/mol. Its IUPAC name is (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide
PubChem CID70639491
Molecular FormulaC20H20BrClN2O3
Molecular Weight451.75 g/mol
Exact Mass450.03
IUPAC Name(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide
SMILESCO[C@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)C1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H20BrClN2O3/c1-27-17-10-18(25)23-11-16(12-4-2-6-14(22)8-12)19(17)20(26)24-15-7-3-5-13(21)9-15/h2-9,16-17,19H,10-11H2,1H3,(H,23,25)(H,24,26)/t16-,17+,19?/m1/s1
InChIKeyLMQMGVSGXUJDEG-FQZXCLDYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide?
The IUPAC name of (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide (CID 70639491) is (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide?
The canonical SMILES for (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide is CO[C@H]1CC(=O)NC[C@H](c2cccc(Cl)c2)C1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide?
The InChIKey is LMQMGVSGXUJDEG-FQZXCLDYSA-N. The full InChI is InChI=1S/C20H20BrClN2O3/c1-27-17-10-18(25)23-11-16(12-4-2-6-14(22)8-12)19(17)20(26)24-15-7-3-5-13(21)9-15/h2-9,16-17,19H,10-11H2,1H3,(H,23,25)(H,24,26)/t16-,17+,19?/m1/s1.
What are the key properties of (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide?
(3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide has a molecular weight of 451.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3-bromophenyl)-3-(3-chlorophenyl)-5-methoxy-7-oxoazepane-4-carboxamide is sourced from PubChem (CID 70639491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).