6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C14H22FN3O — CID 146322953

IUPAC6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)(C)C)CC2F
InChIInChI=1S/C14H22FN3O/c1-9(2)11-6-12-10(15)7-17(14(3,4)5)13(19)8-18(12)16-11/h6,9-10H,7-8H2,1-5H3
InChIKeyHNNSWGWEVQTMKD-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.66
Rot. Bonds1

About 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 146322953) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID146322953
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)(C)C)CC2F
InChIInChI=1S/C14H22FN3O/c1-9(2)11-6-12-10(15)7-17(14(3,4)5)13(19)8-18(12)16-11/h6,9-10H,7-8H2,1-5H3
InChIKeyHNNSWGWEVQTMKD-UHFFFAOYSA-N
XLogP2.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 146322953) is 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)c1cc2n(n1)CC(=O)N(C(C)(C)C)CC2F.
What is the InChIKey of 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is HNNSWGWEVQTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-9(2)11-6-12-10(15)7-17(14(3,4)5)13(19)8-18(12)16-11/h6,9-10H,7-8H2,1-5H3.
What are the key properties of 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 267.35 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-fluoro-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 146322953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).