6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C22H22ClFN2O6 — CID 149158612

IUPAC6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCOc1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C22H22ClFN2O6/c1-30-18-11-19-17(10-16(18)23)26(22(28)29)12-20(32-19)21(27)25-8-6-15(7-9-25)31-14-4-2-13(24)3-5-14/h2-5,10-11,15,20H,6-9,12H2,1H3,(H,28,29)
InChIKeyRQFGFHPEKPGUKS-UHFFFAOYSA-N
MW464.88 g/mol
LogP3.80
Rot. Bonds4

About 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 149158612) has the molecular formula C22H22ClFN2O6 and a molecular weight of 464.88 g/mol. Its IUPAC name is 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
PubChem CID149158612
Molecular FormulaC22H22ClFN2O6
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCOc1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C22H22ClFN2O6/c1-30-18-11-19-17(10-16(18)23)26(22(28)29)12-20(32-19)21(27)25-8-6-15(7-9-25)31-14-4-2-13(24)3-5-14/h2-5,10-11,15,20H,6-9,12H2,1H3,(H,28,29)
InChIKeyRQFGFHPEKPGUKS-UHFFFAOYSA-N
XLogP3.80
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 149158612) is 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is COc1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is RQFGFHPEKPGUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O6/c1-30-18-11-19-17(10-16(18)23)26(22(28)29)12-20(32-19)21(27)25-8-6-15(7-9-25)31-14-4-2-13(24)3-5-14/h2-5,10-11,15,20H,6-9,12H2,1H3,(H,28,29).
What are the key properties of 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 464.88 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 149158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).