N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19FN2O4 — CID 43055026

IUPACN-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccc(F)c(NC(=O)C2CC2)c1
InChIInChI=1S/C20H19FN2O4/c1-11-18(27-17-5-3-2-4-16(17)26-11)20(25)22-13-8-9-14(21)15(10-13)23-19(24)12-6-7-12/h2-5,8-12,18H,6-7H2,1H3,(H,22,25)(H,23,24)
InChIKeyLAJOHTDCJFTPOK-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.34
Rot. Bonds4

About N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43055026) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43055026
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC NameN-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccc(F)c(NC(=O)C2CC2)c1
InChIInChI=1S/C20H19FN2O4/c1-11-18(27-17-5-3-2-4-16(17)26-11)20(25)22-13-8-9-14(21)15(10-13)23-19(24)12-6-7-12/h2-5,8-12,18H,6-7H2,1H3,(H,22,25)(H,23,24)
InChIKeyLAJOHTDCJFTPOK-UHFFFAOYSA-N
XLogP3.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43055026) is N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1ccc(F)c(NC(=O)C2CC2)c1.
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LAJOHTDCJFTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-11-18(27-17-5-3-2-4-16(17)26-11)20(25)22-13-8-9-14(21)15(10-13)23-19(24)12-6-7-12/h2-5,8-12,18H,6-7H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43055026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).