(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H27FN2O5 — CID 1174389

IUPAC(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C27H27FN2O5/c28-18-8-6-11-20(16-18)30(27(32)24-17-34-21-12-4-5-13-22(21)35-24)25(23-14-7-15-33-23)26(31)29-19-9-2-1-3-10-19/h4-8,11-16,19,24-25H,1-3,9-10,17H2,(H,29,31)/t24-,25-/m0/s1
InChIKeyLHWNCQOPAISJRW-DQEYMECFSA-N
MW478.52 g/mol
LogP4.78
Rot. Bonds6

About (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174389) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1174389
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C27H27FN2O5/c28-18-8-6-11-20(16-18)30(27(32)24-17-34-21-12-4-5-13-22(21)35-24)25(23-14-7-15-33-23)26(31)29-19-9-2-1-3-10-19/h4-8,11-16,19,24-25H,1-3,9-10,17H2,(H,29,31)/t24-,25-/m0/s1
InChIKeyLHWNCQOPAISJRW-DQEYMECFSA-N
XLogP4.78
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188453
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174383
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174426
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174485
(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174182
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174278
(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174447
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174316
(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174349
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174203
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174260
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174259

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174389) is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(F)c1.
What is the InChIKey of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LHWNCQOPAISJRW-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27FN2O5/c28-18-8-6-11-20(16-18)30(27(32)24-17-34-21-12-4-5-13-22(21)35-24)25(23-14-7-15-33-23)26(31)29-19-9-2-1-3-10-19/h4-8,11-16,19,24-25H,1-3,9-10,17H2,(H,29,31)/t24-,25-/m0/s1.
What are the key properties of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).