tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate

C25H25FN4O4 — CID 122608329

IUPACtert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIInChI=1S/C25H25FN4O4/c1-25(2,3)34-24(33)29-10-8-28(9-11-29)14-15-4-6-19-17(12-15)23(32)30-20-7-5-16(26)13-18(20)21(31)22(30)27-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyJPWWUFBCQPTXFF-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 122608329) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID122608329
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Nametert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIInChI=1S/C25H25FN4O4/c1-25(2,3)34-24(33)29-10-8-28(9-11-29)14-15-4-6-19-17(12-15)23(32)30-20-7-5-16(26)13-18(20)21(31)22(30)27-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyJPWWUFBCQPTXFF-UHFFFAOYSA-N
XLogP3.12
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate (CID 122608329) is tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1.
What is the InChIKey of tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JPWWUFBCQPTXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-25(2,3)34-24(33)29-10-8-28(9-11-29)14-15-4-6-19-17(12-15)23(32)30-20-7-5-16(26)13-18(20)21(31)22(30)27-19/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122608329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).