N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide

C20H18ClFN4O4 — CID 170444071

IUPACN-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide
SMILESC=C(C)/C(NC(=O)c1cc(F)c(-c2ccc3c(n2)N(C)C(=O)CO3)cc1O)=C(\N)Cl
InChIInChI=1S/C20H18ClFN4O4/c1-9(2)17(18(21)23)25-20(29)11-6-12(22)10(7-14(11)27)13-4-5-15-19(24-13)26(3)16(28)8-30-15/h4-7,27H,1,8,23H2,2-3H3,(H,25,29)/b18-17+
InChIKeySWPGLJWENKSZIX-ISLYRVAYSA-N
MW432.84 g/mol
LogP2.62
Rot. Bonds4

About N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide

N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide (PubChem CID 170444071) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide
PubChem CID170444071
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC NameN-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide
SMILESC=C(C)/C(NC(=O)c1cc(F)c(-c2ccc3c(n2)N(C)C(=O)CO3)cc1O)=C(\N)Cl
InChIInChI=1S/C20H18ClFN4O4/c1-9(2)17(18(21)23)25-20(29)11-6-12(22)10(7-14(11)27)13-4-5-15-19(24-13)26(3)16(28)8-30-15/h4-7,27H,1,8,23H2,2-3H3,(H,25,29)/b18-17+
InChIKeySWPGLJWENKSZIX-ISLYRVAYSA-N
XLogP2.62
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide?
The IUPAC name of N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide (CID 170444071) is N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide is C=C(C)/C(NC(=O)c1cc(F)c(-c2ccc3c(n2)N(C)C(=O)CO3)cc1O)=C(\N)Cl.
What is the InChIKey of N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide?
The InChIKey is SWPGLJWENKSZIX-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-9(2)17(18(21)23)25-20(29)11-6-12(22)10(7-14(11)27)13-4-5-15-19(24-13)26(3)16(28)8-30-15/h4-7,27H,1,8,23H2,2-3H3,(H,25,29)/b18-17+.
What are the key properties of N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide?
N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide has a molecular weight of 432.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide is sourced from PubChem (CID 170444071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).