(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

C17H23N3O2 — CID 146069994

IUPAC(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
SMILESCc1cccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)c1
InChIInChI=1S/C17H23N3O2/c1-12-4-3-5-13(8-12)9-20-7-6-15-14(10-20)17(22)19(2)11-16(21)18-15/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyGTZFTENBRIXKPE-LSDHHAIUSA-N
MW301.39 g/mol
LogP0.77
Rot. Bonds2

About (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

(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 (PubChem CID 146069994) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146069994
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(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
SMILESCc1cccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)c1
InChIInChI=1S/C17H23N3O2/c1-12-4-3-5-13(8-12)9-20-7-6-15-14(10-20)17(22)19(2)11-16(21)18-15/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyGTZFTENBRIXKPE-LSDHHAIUSA-N
XLogP0.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
CID 114682467
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 114802511
3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64880959
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419376
4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is GTZFTENBRIXKPE-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-4-3-5-13(8-12)9-20-7-6-15-14(10-20)17(22)19(2)11-16(21)18-15/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.39 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).