tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate

C30H34FN7O4 — CID 135342487

IUPACtert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate
SMILESCC(C)N1CCc2cc(Nc3cc4cc(COc5ccccn5)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C30H34FN7O4/c1-18(2)37-11-9-21-14-24(36-38(21)16-26(37)39)34-23-13-19-12-20(17-41-25-8-6-7-10-32-25)27(31)28(22(19)15-33-23)35-29(40)42-30(3,4)5/h6-8,10,12-15,18H,9,11,16-17H2,1-5H3,(H,35,40)(H,33,34,36)
InChIKeyMWLFOXVYTARQFC-UHFFFAOYSA-N
MW575.65 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate (PubChem CID 135342487) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate
PubChem CID135342487
Molecular FormulaC30H34FN7O4
Molecular Weight575.65 g/mol
Exact Mass575.27
IUPAC Nametert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate
SMILESCC(C)N1CCc2cc(Nc3cc4cc(COc5ccccn5)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C30H34FN7O4/c1-18(2)37-11-9-21-14-24(36-38(21)16-26(37)39)34-23-13-19-12-20(17-41-25-8-6-7-10-32-25)27(31)28(22(19)15-33-23)35-29(40)42-30(3,4)5/h6-8,10,12-15,18H,9,11,16-17H2,1-5H3,(H,35,40)(H,33,34,36)
InChIKeyMWLFOXVYTARQFC-UHFFFAOYSA-N
XLogP5.43
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate with MolForge

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Related Compounds

CID 135342806
CID 135342806
CID 163291058
CID 163291058
CID 135342375
CID 135342375
CID 135342402
CID 135342402
CID 135342468
CID 135342468
CID 135342612
CID 135342612
CID 135342633
CID 135342633
CID 135342653
CID 135342653
CID 135342886
CID 135342886
CID 135343025
CID 135343025
CID 135343302
CID 135343302
CID 164607681
CID 164607681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate (CID 135342487) is tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate is CC(C)N1CCc2cc(Nc3cc4cc(COc5ccccn5)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O.
What is the InChIKey of tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate?
The InChIKey is MWLFOXVYTARQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-18(2)37-11-9-21-14-24(36-38(21)16-26(37)39)34-23-13-19-12-20(17-41-25-8-6-7-10-32-25)27(31)28(22(19)15-33-23)35-29(40)42-30(3,4)5/h6-8,10,12-15,18H,9,11,16-17H2,1-5H3,(H,35,40)(H,33,34,36).
What are the key properties of tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate has a molecular weight of 575.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-6-(pyridin-2-yloxymethyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).