(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H25F2N3O4 — CID 23628014

IUPAC(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OC(C)C)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C25H25F2N3O4/c1-14(2)34-24-19(26)9-16(10-20(24)27)29-25(32)18-5-4-6-21-23(18)33-13-17(12-31)30(21)22-8-7-15(3)11-28-22/h4-11,14,17,31H,12-13H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyIUQNHNNDFBOZEL-KRWDZBQOSA-N
MW469.49 g/mol
LogP4.60
Rot. Bonds6

About (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23628014) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23628014
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OC(C)C)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C25H25F2N3O4/c1-14(2)34-24-19(26)9-16(10-20(24)27)29-25(32)18-5-4-6-21-23(18)33-13-17(12-31)30(21)22-8-7-15(3)11-28-22/h4-11,14,17,31H,12-13H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyIUQNHNNDFBOZEL-KRWDZBQOSA-N
XLogP4.60
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23628014) is (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OC(C)C)c(F)c4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is IUQNHNNDFBOZEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-14(2)34-24-19(26)9-16(10-20(24)27)29-25(32)18-5-4-6-21-23(18)33-13-17(12-31)30(21)22-8-7-15(3)11-28-22/h4-11,14,17,31H,12-13H2,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23628014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).