(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione

C23H18Br2N2O2 — CID 102227392

IUPAC(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1c1ccccc1
InChIInChI=1S/C23H18Br2N2O2/c24-17-10-6-15(7-11-17)20-14-21(28)27(19-4-2-1-3-5-19)23(29)26-22(20)16-8-12-18(25)13-9-16/h1-13,20,22H,14H2,(H,26,29)/t20-,22-/m0/s1
InChIKeyYOJQQERDFXZFCD-UNMCSNQZSA-N
MW514.22 g/mol
LogP6.18
Rot. Bonds3

About (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione

(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione (PubChem CID 102227392) has the molecular formula C23H18Br2N2O2 and a molecular weight of 514.22 g/mol. Its IUPAC name is (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione
PubChem CID102227392
Molecular FormulaC23H18Br2N2O2
Molecular Weight514.22 g/mol
Exact Mass511.97
IUPAC Name(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1c1ccccc1
InChIInChI=1S/C23H18Br2N2O2/c24-17-10-6-15(7-11-17)20-14-21(28)27(19-4-2-1-3-5-19)23(29)26-22(20)16-8-12-18(25)13-9-16/h1-13,20,22H,14H2,(H,26,29)/t20-,22-/m0/s1
InChIKeyYOJQQERDFXZFCD-UNMCSNQZSA-N
XLogP6.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one
CID 102227397
4-(4-bromophenyl)-1-phenylazetidin-2-one
CID 22142286
5-(2-bromophenyl)-3-phenylimidazolidine-2,4-dione
CID 142772512
6-[amino(methyl)amino]-3-phenyl-1,3-diazinane-2,4-dione
CID 58602930
(6R)-5-(4-bromobenzoyl)-4-methylsulfanyl-3,6-diphenyl-1,6-dihydropyrimidin-2-one
CID 95384564
1,4-diphenylpiperidine-2,6-dione
CID 2812798
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
3-(4-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4-dione
CID 73222047
5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione
CID 42957318
(5S,6R)-5,6-diphenylpiperidin-2-one
CID 67807202
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione?
The IUPAC name of (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione (CID 102227392) is (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione?
The canonical SMILES for (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione is O=C1C[C@@H](c2ccc(Br)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1c1ccccc1.
What is the InChIKey of (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione?
The InChIKey is YOJQQERDFXZFCD-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H18Br2N2O2/c24-17-10-6-15(7-11-17)20-14-21(28)27(19-4-2-1-3-5-19)23(29)26-22(20)16-8-12-18(25)13-9-16/h1-13,20,22H,14H2,(H,26,29)/t20-,22-/m0/s1.
What are the key properties of (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione?
(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione has a molecular weight of 514.22 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 102227392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).