[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C32H32FN5O5 — CID 66837615

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(CC(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)37(4)17-27(39)42-18-22-9-11-23(33)14-24(22)19-10-12-26-25(13-19)28(36-30(34)35-26)29(40)38-15-20-7-5-6-8-21(20)16-38/h5-14H,15-18H2,1-4H3,(H2,34,35,36)
InChIKeyNYCSLUZDOXRJLK-UHFFFAOYSA-N
MW585.64 g/mol
LogP5.08
Rot. Bonds6

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 66837615) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID66837615
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(CC(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)37(4)17-27(39)42-18-22-9-11-23(33)14-24(22)19-10-12-26-25(13-19)28(36-30(34)35-26)29(40)38-15-20-7-5-6-8-21(20)16-38/h5-14H,15-18H2,1-4H3,(H2,34,35,36)
InChIKeyNYCSLUZDOXRJLK-UHFFFAOYSA-N
XLogP5.08
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 66837615) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CN(CC(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is NYCSLUZDOXRJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-32(2,3)43-31(41)37(4)17-27(39)42-18-22-9-11-23(33)14-24(22)19-10-12-26-25(13-19)28(36-30(34)35-26)29(40)38-15-20-7-5-6-8-21(20)16-38/h5-14H,15-18H2,1-4H3,(H2,34,35,36).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 585.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 66837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).