(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H27F2N3O4 — CID 23627957

IUPAC(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C26H27F2N3O4/c1-15-8-9-22(29-12-15)31-17(13-32)14-34-23-18(6-5-7-21(23)31)25(33)30-16-10-19(27)24(20(28)11-16)35-26(2,3)4/h5-12,17,32H,13-14H2,1-4H3,(H,30,33)/t17-/m0/s1
InChIKeyXZRDDTOOBFNFRB-KRWDZBQOSA-N
MW483.52 g/mol
LogP4.99
Rot. Bonds5

About (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23627957) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23627957
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C26H27F2N3O4/c1-15-8-9-22(29-12-15)31-17(13-32)14-34-23-18(6-5-7-21(23)31)25(33)30-16-10-19(27)24(20(28)11-16)35-26(2,3)4/h5-12,17,32H,13-14H2,1-4H3,(H,30,33)/t17-/m0/s1
InChIKeyXZRDDTOOBFNFRB-KRWDZBQOSA-N
XLogP4.99
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[(2-methylpropan-2-yl)oxy]phenyl]-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-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23627957) is (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[(2-methylpropan-2-yl)oxy]phenyl]-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-[(2-methylpropan-2-yl)oxy]phenyl]-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)c(F)c4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is XZRDDTOOBFNFRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-15-8-9-22(29-12-15)31-17(13-32)14-34-23-18(6-5-7-21(23)31)25(33)30-16-10-19(27)24(20(28)11-16)35-26(2,3)4/h5-12,17,32H,13-14H2,1-4H3,(H,30,33)/t17-/m0/s1.
What are the key properties of (3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 4.99, 5 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-[(2-methylpropan-2-yl)oxy]phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23627957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).