7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C18H19FN2O4 — CID 46836455

IUPAC7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1c(O)cccc1NC(=O)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C18H19FN2O4/c1-10(2)24-17-13(4-3-5-14(17)22)21-18(23)16-9-20-12-7-6-11(19)8-15(12)25-16/h3-8,10,16,20,22H,9H2,1-2H3,(H,21,23)
InChIKeyNYNCITRFFPCGEE-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.13
Rot. Bonds4

About 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836455) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836455
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1c(O)cccc1NC(=O)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C18H19FN2O4/c1-10(2)24-17-13(4-3-5-14(17)22)21-18(23)16-9-20-12-7-6-11(19)8-15(12)25-16/h3-8,10,16,20,22H,9H2,1-2H3,(H,21,23)
InChIKeyNYNCITRFFPCGEE-UHFFFAOYSA-N
XLogP3.13
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836455) is 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CC(C)Oc1c(O)cccc1NC(=O)C1CNc2ccc(F)cc2O1.
What is the InChIKey of 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NYNCITRFFPCGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-10(2)24-17-13(4-3-5-14(17)22)21-18(23)16-9-20-12-7-6-11(19)8-15(12)25-16/h3-8,10,16,20,22H,9H2,1-2H3,(H,21,23).
What are the key properties of 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(3-hydroxy-2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).