(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one

C18H21N7O — CID 163307972

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C18H21N7O/c19-15(10-14-11-20-12-21-14)18(26)24-7-6-16-22-17(23-25(16)9-8-24)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10,19H2,(H,20,21)/t15-/m0/s1
InChIKeyCVRJQKDTHDPPTP-HNNXBMFYSA-N
MW351.41 g/mol
LogP0.62
Rot. Bonds4

About (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one (PubChem CID 163307972) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
PubChem CID163307972
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C18H21N7O/c19-15(10-14-11-20-12-21-14)18(26)24-7-6-16-22-17(23-25(16)9-8-24)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10,19H2,(H,20,21)/t15-/m0/s1
InChIKeyCVRJQKDTHDPPTP-HNNXBMFYSA-N
XLogP0.62
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
(2S)-2-amino-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 171340028
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169420006
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 70772401
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171710121
(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 165422793
(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 70755477
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171708212
(2-amino-6-propan-2-ylpyrimidin-4-yl)-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 163318190
(1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166620347
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69288367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one (CID 163307972) is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2nc(-c3ccccc3)nn2CC1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one?
The InChIKey is CVRJQKDTHDPPTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N7O/c19-15(10-14-11-20-12-21-14)18(26)24-7-6-16-22-17(23-25(16)9-8-24)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10,19H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one?
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one has a molecular weight of 351.41 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one is sourced from PubChem (CID 163307972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).