butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate

C21H18FN3O4 — CID 176765563

IUPACbutyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc2c(=O)n3c(nc2c1)C(=O)c1cc(F)ccc1-3
InChIInChI=1S/C21H18FN3O4/c1-2-3-8-29-21(28)23-11-12-4-6-14-16(9-12)24-19-18(26)15-10-13(22)5-7-17(15)25(19)20(14)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,28)
InChIKeyKCALUTGMJUPNSQ-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.10
Rot. Bonds5

About butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate

butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate (PubChem CID 176765563) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate
PubChem CID176765563
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Namebutyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc2c(=O)n3c(nc2c1)C(=O)c1cc(F)ccc1-3
InChIInChI=1S/C21H18FN3O4/c1-2-3-8-29-21(28)23-11-12-4-6-14-16(9-12)24-19-18(26)15-10-13(22)5-7-17(15)25(19)20(14)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,28)
InChIKeyKCALUTGMJUPNSQ-UHFFFAOYSA-N
XLogP3.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate?
The IUPAC name of butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate (CID 176765563) is butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate.
What is the SMILES notation for butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate?
The canonical SMILES for butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate is CCCCOC(=O)NCc1ccc2c(=O)n3c(nc2c1)C(=O)c1cc(F)ccc1-3.
What is the InChIKey of butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate?
The InChIKey is KCALUTGMJUPNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-2-3-8-29-21(28)23-11-12-4-6-14-16(9-12)24-19-18(26)15-10-13(22)5-7-17(15)25(19)20(14)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,28).
What are the key properties of butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate?
butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate has a molecular weight of 395.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate is sourced from PubChem (CID 176765563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).