benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate

C22H18ClFN2O3 — CID 122501535

IUPACbenzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)nc(Cl)c2O1
InChIInChI=1S/C22H18ClFN2O3/c1-22(26-21(27)28-13-14-5-3-2-4-6-14)12-16-11-18(25-20(23)19(16)29-22)15-7-9-17(24)10-8-15/h2-11H,12-13H2,1H3,(H,26,27)
InChIKeyJVGJAKDCBDQYPN-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.12
Rot. Bonds4

About benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate

benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate (PubChem CID 122501535) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
PubChem CID122501535
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Namebenzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)nc(Cl)c2O1
InChIInChI=1S/C22H18ClFN2O3/c1-22(26-21(27)28-13-14-5-3-2-4-6-14)12-16-11-18(25-20(23)19(16)29-22)15-7-9-17(24)10-8-15/h2-11H,12-13H2,1H3,(H,26,27)
InChIKeyJVGJAKDCBDQYPN-UHFFFAOYSA-N
XLogP5.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The IUPAC name of benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate (CID 122501535) is benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The canonical SMILES for benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate is CC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)nc(Cl)c2O1.
What is the InChIKey of benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The InChIKey is JVGJAKDCBDQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-22(26-21(27)28-13-14-5-3-2-4-6-14)12-16-11-18(25-20(23)19(16)29-22)15-7-9-17(24)10-8-15/h2-11H,12-13H2,1H3,(H,26,27).
What are the key properties of benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate has a molecular weight of 412.85 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-chloro-5-(4-fluorophenyl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 122501535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).