6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C32H38FN7O — CID 176695008

IUPAC6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CCNC(C(C)(C)C)C4)CC5)ncc3cc2F)cn1
InChIInChI=1S/C32H38FN7O/c1-19-10-20(2)35-17-26(19)25-11-21-13-29(36-16-22(21)12-27(25)33)37-30-15-24-7-9-39(31(41)18-40(24)38-30)23-6-8-34-28(14-23)32(3,4)5/h10-13,15-17,23,28,34H,6-9,14,18H2,1-5H3,(H,36,37,38)
InChIKeyYOWUKGBGPSEARG-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.54
Rot. Bonds4

About 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 176695008) has the molecular formula C32H38FN7O and a molecular weight of 555.70 g/mol. Its IUPAC name is 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID176695008
Molecular FormulaC32H38FN7O
Molecular Weight555.70 g/mol
Exact Mass555.31
IUPAC Name6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CCNC(C(C)(C)C)C4)CC5)ncc3cc2F)cn1
InChIInChI=1S/C32H38FN7O/c1-19-10-20(2)35-17-26(19)25-11-21-13-29(36-16-22(21)12-27(25)33)37-30-15-24-7-9-39(31(41)18-40(24)38-30)23-6-8-34-28(14-23)32(3,4)5/h10-13,15-17,23,28,34H,6-9,14,18H2,1-5H3,(H,36,37,38)
InChIKeyYOWUKGBGPSEARG-UHFFFAOYSA-N
XLogP5.54
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 176695008) is 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CCNC(C(C)(C)C)C4)CC5)ncc3cc2F)cn1.
What is the InChIKey of 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is YOWUKGBGPSEARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O/c1-19-10-20(2)35-17-26(19)25-11-21-13-29(36-16-22(21)12-27(25)33)37-30-15-24-7-9-39(31(41)18-40(24)38-30)23-6-8-34-28(14-23)32(3,4)5/h10-13,15-17,23,28,34H,6-9,14,18H2,1-5H3,(H,36,37,38).
What are the key properties of 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 555.70 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 176695008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).