4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

C24H19ClFN5O4 — CID 118010154

IUPAC4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESNC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C24H19ClFN5O4/c25-17-11-16-20(19(26)18(17)15-10-13(32)9-12-3-1-2-4-14(12)15)28-22(21(27)33)29-23(16)30-5-7-31(8-6-30)24(34)35/h1-4,9-11,32H,5-8H2,(H2,27,33)(H,34,35)
InChIKeyLIVVDHRNQFZVAR-UHFFFAOYSA-N
MW495.90 g/mol
LogP3.85
Rot. Bonds3

About 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010154) has the molecular formula C24H19ClFN5O4 and a molecular weight of 495.90 g/mol. Its IUPAC name is 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010154
Molecular FormulaC24H19ClFN5O4
Molecular Weight495.90 g/mol
Exact Mass495.11
IUPAC Name4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESNC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C24H19ClFN5O4/c25-17-11-16-20(19(26)18(17)15-10-13(32)9-12-3-1-2-4-14(12)15)28-22(21(27)33)29-23(16)30-5-7-31(8-6-30)24(34)35/h1-4,9-11,32H,5-8H2,(H2,27,33)(H,34,35)
InChIKeyLIVVDHRNQFZVAR-UHFFFAOYSA-N
XLogP3.85
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010154) is 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is NC(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is LIVVDHRNQFZVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O4/c25-17-11-16-20(19(26)18(17)15-10-13(32)9-12-3-1-2-4-14(12)15)28-22(21(27)33)29-23(16)30-5-7-31(8-6-30)24(34)35/h1-4,9-11,32H,5-8H2,(H2,27,33)(H,34,35).
What are the key properties of 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 495.90 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carbamoyl-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).