(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C22H27N3O3 — CID 146070090

IUPAC(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2ccccc2)CC(=O)N3C)o1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-18(28-16)13-24-11-10-20-19(14-24)22(27)25(15-21(26)23(20)2)12-17-6-4-3-5-7-17/h3-9,19-20H,10-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyUMYPBQJVUSPNTJ-VQTJNVASSA-N
MW381.48 g/mol
LogP2.28
Rot. Bonds4

About (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070090) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070090
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2ccccc2)CC(=O)N3C)o1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-18(28-16)13-24-11-10-20-19(14-24)22(27)25(15-21(26)23(20)2)12-17-6-4-3-5-7-17/h3-9,19-20H,10-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyUMYPBQJVUSPNTJ-VQTJNVASSA-N
XLogP2.28
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
(5aS,9aR)-1-methyl-7-[(4-propan-2-ylphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070069
(5aS,9aR)-7-[(2,5-dimethylphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070082
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070070
(5aS,9aR)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070076
3-methyl-1-[(5-methylfuran-2-yl)methyl]piperazine-2,5-dione
CID 64969258
N-methyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-amine
CID 62524559
(4aS,8aR)-6-(furan-2-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908268
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide
CID 124807020

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070090) is (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is Cc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2ccccc2)CC(=O)N3C)o1.
What is the InChIKey of (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is UMYPBQJVUSPNTJ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-8-9-18(28-16)13-24-11-10-20-19(14-24)22(27)25(15-21(26)23(20)2)12-17-6-4-3-5-7-17/h3-9,19-20H,10-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 381.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).