(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one

C18H21N5O2 — CID 99938628

IUPAC(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)CC1=O
InChIInChI=1S/C18H21N5O2/c1-21-12-14(11-16(21)24)18(25)22-8-7-15-19-20-17(23(15)10-9-22)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyRMVNFEAYNXGSJA-AWEZNQCLSA-N
MW339.40 g/mol
LogP0.81
Rot. Bonds2

About (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one

(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one (PubChem CID 99938628) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
PubChem CID99938628
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)CC1=O
InChIInChI=1S/C18H21N5O2/c1-21-12-14(11-16(21)24)18(25)22-8-7-15-19-20-17(23(15)10-9-22)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyRMVNFEAYNXGSJA-AWEZNQCLSA-N
XLogP0.81
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone
CID 72922491
(4R)-1-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94092841
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 51937420
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
(4S)-4-[4-(3-chloro-4-pyridinyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 97242543
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
1-methyl-4-[4-(2-phenylethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 75462351
2-[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]acetic acid
CID 43521272
(4S)-1-methyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95278838
(4R)-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 35697880
1-methyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 82508282
(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
CID 97196653

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one (CID 99938628) is (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one is CN1C[C@@H](C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)CC1=O.
What is the InChIKey of (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The InChIKey is RMVNFEAYNXGSJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21-12-14(11-16(21)24)18(25)22-8-7-15-19-20-17(23(15)10-9-22)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one has a molecular weight of 339.40 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 99938628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).