(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide

C17H13Cl2F2N3O4 — CID 141476015

IUPAC(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide
SMILESCC[C@@H]1Oc2c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2NC1=O
InChIInChI=1S/C17H13Cl2F2N3O4/c1-2-10-16(26)23-12-7(3-4-11(14(12)27-10)28-17(20)21)15(25)24-13-8(18)5-22-6-9(13)19/h3-6,10,17H,2H2,1H3,(H,23,26)(H,22,24,25)/t10-/m0/s1
InChIKeyLETRMYNJMNGZEI-JTQLQIEISA-N
MW432.21 g/mol
LogP4.35
Rot. Bonds5

About (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide

(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide (PubChem CID 141476015) has the molecular formula C17H13Cl2F2N3O4 and a molecular weight of 432.21 g/mol. Its IUPAC name is (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide
PubChem CID141476015
Molecular FormulaC17H13Cl2F2N3O4
Molecular Weight432.21 g/mol
Exact Mass431.03
IUPAC Name(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide
SMILESCC[C@@H]1Oc2c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2NC1=O
InChIInChI=1S/C17H13Cl2F2N3O4/c1-2-10-16(26)23-12-7(3-4-11(14(12)27-10)28-17(20)21)15(25)24-13-8(18)5-22-6-9(13)19/h3-6,10,17H,2H2,1H3,(H,23,26)(H,22,24,25)/t10-/m0/s1
InChIKeyLETRMYNJMNGZEI-JTQLQIEISA-N
XLogP4.35
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-5-carboxamide
CID 141475962
N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-5-carboxamide
CID 141476039
ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 141476057
3-(1-bromopropoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 140646532
sodium 8-acetamido-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)dibenzofuran-1-carboxamide
CID 11364118
N-(3-chloro-5-methyl-4-pyridinyl)-4-(difluoromethoxy)-8-methyldibenzofuran-1-carboxamide
CID 143227101
N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 129074122
N-(3,5-dichloro-4-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 22734457
N-(3,5-dichloro-4-pyridinyl)-1-(difluoromethoxy)-6-methyl-9H-fluorene-4-carboxamide;hexan-2-one
CID 142950035
sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 22734027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The IUPAC name of (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide (CID 141476015) is (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide is CC[C@@H]1Oc2c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2NC1=O.
What is the InChIKey of (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The InChIKey is LETRMYNJMNGZEI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13Cl2F2N3O4/c1-2-10-16(26)23-12-7(3-4-11(14(12)27-10)28-17(20)21)15(25)24-13-8(18)5-22-6-9(13)19/h3-6,10,17H,2H2,1H3,(H,23,26)(H,22,24,25)/t10-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
(2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide has a molecular weight of 432.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichloro-4-pyridinyl)-8-(difluoromethoxy)-2-ethyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 141476015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).