(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one

C18H14BrClN2O2 — CID 2368097

IUPAC(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14BrClN2O2/c1-10-15(17(23)11-5-7-14(20)8-6-11)16(22-18(24)21-10)12-3-2-4-13(19)9-12/h2-9,15-16H,1H2,(H2,21,22,24)/t15-,16+/m1/s1
InChIKeyHQMGCNSQRJMBGK-CVEARBPZSA-N
MW405.68 g/mol
LogP4.47
Rot. Bonds3

About (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one

(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one (PubChem CID 2368097) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
PubChem CID2368097
Molecular FormulaC18H14BrClN2O2
Molecular Weight405.68 g/mol
Exact Mass403.99
IUPAC Name(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14BrClN2O2/c1-10-15(17(23)11-5-7-14(20)8-6-11)16(22-18(24)21-10)12-3-2-4-13(19)9-12/h2-9,15-16H,1H2,(H2,21,22,24)/t15-,16+/m1/s1
InChIKeyHQMGCNSQRJMBGK-CVEARBPZSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one?
The IUPAC name of (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one (CID 2368097) is (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one is C=C1NC(=O)N[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one?
The InChIKey is HQMGCNSQRJMBGK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c1-10-15(17(23)11-5-7-14(20)8-6-11)16(22-18(24)21-10)12-3-2-4-13(19)9-12/h2-9,15-16H,1H2,(H2,21,22,24)/t15-,16+/m1/s1.
What are the key properties of (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one?
(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one has a molecular weight of 405.68 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one is sourced from PubChem (CID 2368097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).