2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H30FN5O3 — CID 138463880

IUPAC2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(Cc5ncco5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H30FN5O3/c1-3-9-35(10-4-2)29(37)22-14-24-25(31)15-21(16-26(24)34-27(32)17-22)19-5-6-23-20(13-19)7-11-36(30(23)38)18-28-33-8-12-39-28/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3,(H2,32,34)
InChIKeyNFZUBADPUYHFHU-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.27
Rot. Bonds8

About 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463880) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463880
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(Cc5ncco5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H30FN5O3/c1-3-9-35(10-4-2)29(37)22-14-24-25(31)15-21(16-26(24)34-27(32)17-22)19-5-6-23-20(13-19)7-11-36(30(23)38)18-28-33-8-12-39-28/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3,(H2,32,34)
InChIKeyNFZUBADPUYHFHU-UHFFFAOYSA-N
XLogP5.27
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463880) is 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc4c(=O)n(Cc5ncco5)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is NFZUBADPUYHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-3-9-35(10-4-2)29(37)22-14-24-25(31)15-21(16-26(24)34-27(32)17-22)19-5-6-23-20(13-19)7-11-36(30(23)38)18-28-33-8-12-39-28/h5-8,11-16H,3-4,9-10,17-18H2,1-2H3,(H2,32,34).
What are the key properties of 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-8-[2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).