(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

C16H16FN7O — CID 97389417

IUPAC(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccncc1F)N1Cc2nccn2C[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H16FN7O/c17-14-5-18-2-1-13(14)16(25)23-7-12(8-24-11-19-10-21-24)6-22-4-3-20-15(22)9-23/h1-5,10-12H,6-9H2/t12-/m0/s1
InChIKeyIREUKVQKCKBPGS-LBPRGKRZSA-N
MW341.35 g/mol
LogP0.98
Rot. Bonds3

About (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (PubChem CID 97389417) has the molecular formula C16H16FN7O and a molecular weight of 341.35 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
PubChem CID97389417
Molecular FormulaC16H16FN7O
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccncc1F)N1Cc2nccn2C[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H16FN7O/c17-14-5-18-2-1-13(14)16(25)23-7-12(8-24-11-19-10-21-24)6-22-4-3-20-15(22)9-23/h1-5,10-12H,6-9H2/t12-/m0/s1
InChIKeyIREUKVQKCKBPGS-LBPRGKRZSA-N
XLogP0.98
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone with MolForge

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Related Compounds

[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone
CID 131659174
(3-methylcyclobutyl)-[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131681623
N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131663731
pyrazolo[1,5-a]pyridin-3-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131688415
8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826652
(2,5-dimethylfuran-3-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97463009
8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836661
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
(3-methylfuran-2-yl)-[(6R)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462999
8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131649051
furan-3-yl-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462802
[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (CID 97389417) is (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is O=C(c1ccncc1F)N1Cc2nccn2C[C@H](Cn2cncn2)C1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The InChIKey is IREUKVQKCKBPGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN7O/c17-14-5-18-2-1-13(14)16(25)23-7-12(8-24-11-19-10-21-24)6-22-4-3-20-15(22)9-23/h1-5,10-12H,6-9H2/t12-/m0/s1.
What are the key properties of (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone has a molecular weight of 341.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 97389417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).