(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

C16H20BrN3O2 — CID 146070011

IUPAC(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C[C@@H]2C1=O
InChIInChI=1S/C16H20BrN3O2/c1-19-10-15(21)18-14-6-7-20(9-13(14)16(19)22)8-11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyQVNWINWTTVCXGY-UONOGXRCSA-N
MW366.26 g/mol
LogP1.23
Rot. Bonds2

About (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070011) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070011
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C[C@@H]2C1=O
InChIInChI=1S/C16H20BrN3O2/c1-19-10-15(21)18-14-6-7-20(9-13(14)16(19)22)8-11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyQVNWINWTTVCXGY-UONOGXRCSA-N
XLogP1.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146069999
(5aS,9aR)-4-methyl-7-[(3-methylphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146069994
(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070032
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070046
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
1-[(4-bromophenyl)methyl]-4-ethylpiperidine
CID 63456491
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-[(4-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923471

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070011) is (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is CN1CC(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C[C@@H]2C1=O.
What is the InChIKey of (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is QVNWINWTTVCXGY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-19-10-15(21)18-14-6-7-20(9-13(14)16(19)22)8-11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 366.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).