benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid

C32H27F4N5O4 — CID 156504770

IUPACbenzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid
SMILESCn1c(C(=O)NC2COCc3nc(NCCN(Cc4ccccc4)C(=O)O)c4cc(F)c(F)cc4c32)cc2cc(F)c(F)cc21
InChIInChI=1S/C32H27F4N5O4/c1-40-27-13-24(36)21(33)9-18(27)10-28(40)31(42)39-26-16-45-15-25-29(26)19-11-22(34)23(35)12-20(19)30(38-25)37-7-8-41(32(43)44)14-17-5-3-2-4-6-17/h2-6,9-13,26H,7-8,14-16H2,1H3,(H,37,38)(H,39,42)(H,43,44)
InChIKeyOKQQBLPQUVVRNL-UHFFFAOYSA-N
MW621.59 g/mol
LogP5.88
Rot. Bonds8

About benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid

benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid (PubChem CID 156504770) has the molecular formula C32H27F4N5O4 and a molecular weight of 621.59 g/mol. Its IUPAC name is benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid
PubChem CID156504770
Molecular FormulaC32H27F4N5O4
Molecular Weight621.59 g/mol
Exact Mass621.20
IUPAC Namebenzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid
SMILESCn1c(C(=O)NC2COCc3nc(NCCN(Cc4ccccc4)C(=O)O)c4cc(F)c(F)cc4c32)cc2cc(F)c(F)cc21
InChIInChI=1S/C32H27F4N5O4/c1-40-27-13-24(36)21(33)9-18(27)10-28(40)31(42)39-26-16-45-15-25-29(26)19-11-22(34)23(35)12-20(19)30(38-25)37-7-8-41(32(43)44)14-17-5-3-2-4-6-17/h2-6,9-13,26H,7-8,14-16H2,1H3,(H,37,38)(H,39,42)(H,43,44)
InChIKeyOKQQBLPQUVVRNL-UHFFFAOYSA-N
XLogP5.88
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid?
The IUPAC name of benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid (CID 156504770) is benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid.
What is the SMILES notation for benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid?
The canonical SMILES for benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid is Cn1c(C(=O)NC2COCc3nc(NCCN(Cc4ccccc4)C(=O)O)c4cc(F)c(F)cc4c32)cc2cc(F)c(F)cc21.
What is the InChIKey of benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid?
The InChIKey is OKQQBLPQUVVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5O4/c1-40-27-13-24(36)21(33)9-18(27)10-28(40)31(42)39-26-16-45-15-25-29(26)19-11-22(34)23(35)12-20(19)30(38-25)37-7-8-41(32(43)44)14-17-5-3-2-4-6-17/h2-6,9-13,26H,7-8,14-16H2,1H3,(H,37,38)(H,39,42)(H,43,44).
What are the key properties of benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid?
benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid has a molecular weight of 621.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[[1-[(5,6-difluoro-1-methylindole-2-carbonyl)amino]-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-6-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 156504770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).