6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

C23H26FN5O2 — CID 178045008

IUPAC6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1cc2c(cc1-n1c(CN3CCNCC3)nc3ccc(F)cc3c1=O)N(C)CC2
InChIInChI=1S/C23H26FN5O2/c1-27-8-5-15-11-21(31-2)20(13-19(15)27)29-22(14-28-9-6-25-7-10-28)26-18-4-3-16(24)12-17(18)23(29)30/h3-4,11-13,25H,5-10,14H2,1-2H3
InChIKeyYJNRICYCJFQEKF-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.93
Rot. Bonds4

About 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 178045008) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID178045008
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1cc2c(cc1-n1c(CN3CCNCC3)nc3ccc(F)cc3c1=O)N(C)CC2
InChIInChI=1S/C23H26FN5O2/c1-27-8-5-15-11-21(31-2)20(13-19(15)27)29-22(14-28-9-6-25-7-10-28)26-18-4-3-16(24)12-17(18)23(29)30/h3-4,11-13,25H,5-10,14H2,1-2H3
InChIKeyYJNRICYCJFQEKF-UHFFFAOYSA-N
XLogP1.93
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 178045008) is 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is COc1cc2c(cc1-n1c(CN3CCNCC3)nc3ccc(F)cc3c1=O)N(C)CC2.
What is the InChIKey of 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is YJNRICYCJFQEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-27-8-5-15-11-21(31-2)20(13-19(15)27)29-22(14-28-9-6-25-7-10-28)26-18-4-3-16(24)12-17(18)23(29)30/h3-4,11-13,25H,5-10,14H2,1-2H3.
What are the key properties of 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 423.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(5-methoxy-1-methyl-2,3-dihydroindol-6-yl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 178045008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).