2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C32H40ClFN6O2Si — CID 140921657

IUPAC2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(Cl)c1F
InChIInChI=1S/C32H40ClFN6O2Si/c1-19(2)39-10-9-23-13-28(38-40(23)17-29(39)41)37-27-12-21-11-24(31(34)30(33)26(21)16-36-27)25-15-35-14-22(20(25)3)18-42-43(7,8)32(4,5)6/h11-16,19H,9-10,17-18H2,1-8H3,(H,36,37,38)
InChIKeyGRIGAVHHPHSSDK-UHFFFAOYSA-N
MW623.25 g/mol
LogP7.65
Rot. Bonds7

About 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 140921657) has the molecular formula C32H40ClFN6O2Si and a molecular weight of 623.25 g/mol. Its IUPAC name is 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID140921657
Molecular FormulaC32H40ClFN6O2Si
Molecular Weight623.25 g/mol
Exact Mass622.27
IUPAC Name2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(Cl)c1F
InChIInChI=1S/C32H40ClFN6O2Si/c1-19(2)39-10-9-23-13-28(38-40(23)17-29(39)41)37-27-12-21-11-24(31(34)30(33)26(21)16-36-27)25-15-35-14-22(20(25)3)18-42-43(7,8)32(4,5)6/h11-16,19H,9-10,17-18H2,1-8H3,(H,36,37,38)
InChIKeyGRIGAVHHPHSSDK-UHFFFAOYSA-N
XLogP7.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.25
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 140921657) is 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(Cl)c1F.
What is the InChIKey of 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is GRIGAVHHPHSSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN6O2Si/c1-19(2)39-10-9-23-13-28(38-40(23)17-29(39)41)37-27-12-21-11-24(31(34)30(33)26(21)16-36-27)25-15-35-14-22(20(25)3)18-42-43(7,8)32(4,5)6/h11-16,19H,9-10,17-18H2,1-8H3,(H,36,37,38).
What are the key properties of 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 623.25 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-8-chloro-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 140921657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).