tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H46F2N8O7 — CID 135343371

About tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 135343371) has the molecular formula C38H46F2N8O7 and a molecular weight of 764.83 g/mol. Its IUPAC name is tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 135343371
• Molecular Formula: C38H46F2N8O7
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.35
• IUPAC Name: tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5F)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H46F2N8O7/c1-20-23(15-41-17-27(20)48(34(51)54-37(5,6)7)35(52)55-38(8,9)10)22-12-21-13-28(42-16-24(21)32(31(22)40)44-33(50)53-36(2,3)4)43-29-14-26-25(39)18-46(11)30(49)19-47(26)45-29/h12-17,25H,18-19H2,1-11H3,(H,44,50)(H,42,43,45)
• InChIKey: FIGPPOMOKLQZSW-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 170.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 135343371) is tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5F)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FIGPPOMOKLQZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N8O7/c1-20-23(15-41-17-27(20)48(34(51)54-37(5,6)7)35(52)55-38(8,9)10)22-12-21-13-28(42-16-24(21)32(31(22)40)44-33(50)53-36(2,3)4)43-29-14-26-25(39)18-46(11)30(49)19-47(26)45-29/h12-17,25H,18-19H2,1-11H3,(H,44,50)(H,42,43,45).

What are the key properties of tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 764.83 g/mol, XLogP of 8.19, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 135343371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).