3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one

C16H21FN4O3 — CID 163293177

IUPAC3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
SMILESCCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)N1CC(O)C1
InChIInChI=1S/C16H21FN4O3/c1-3-9(2)14-15(23)19-13-5-18-4-12(17)11(13)8-21(14)16(24)20-6-10(22)7-20/h4-5,9-10,14,22H,3,6-8H2,1-2H3,(H,19,23)
InChIKeyCLRVAVUCQPXQCB-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.19
Rot. Bonds2

About 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one

3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one (PubChem CID 163293177) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
PubChem CID163293177
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
SMILESCCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)N1CC(O)C1
InChIInChI=1S/C16H21FN4O3/c1-3-9(2)14-15(23)19-13-5-18-4-12(17)11(13)8-21(14)16(24)20-6-10(22)7-20/h4-5,9-10,14,22H,3,6-8H2,1-2H3,(H,19,23)
InChIKeyCLRVAVUCQPXQCB-UHFFFAOYSA-N
XLogP1.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-6-fluoro-N-methyl-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
CID 163292947
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292967
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293054
(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293096
(3S)-6-fluoro-4-(1-methylpyrazole-4-carbonyl)-3-propyl-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one
CID 167063131
3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylsulfonylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293085
3-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-4-yl]-4-(3-hydroxyazetidin-1-yl)cyclobut-3-ene-1,2-dione
CID 163292575
2-(5-fluoro-2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)acetic acid
CID 171497141

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The IUPAC name of 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one (CID 163293177) is 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one.
What is the SMILES notation for 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The canonical SMILES for 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one is CCC(C)C1C(=O)Nc2cncc(F)c2CN1C(=O)N1CC(O)C1.
What is the InChIKey of 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
The InChIKey is CLRVAVUCQPXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-3-9(2)14-15(23)19-13-5-18-4-12(17)11(13)8-21(14)16(24)20-6-10(22)7-20/h4-5,9-10,14,22H,3,6-8H2,1-2H3,(H,19,23).
What are the key properties of 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one?
3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one has a molecular weight of 336.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-fluoro-4-(3-hydroxyazetidine-1-carbonyl)-3,5-dihydro-1H-pyrido[3,4-e][1,4]diazepin-2-one is sourced from PubChem (CID 163293177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).