2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine

C48H66F2N6O3 — CID 162084777

IUPAC2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine
SMILESCC(C)c1ccc2c(c1)OC(C)(C)CN2C.CC(C)c1ccc2c(c1)OC(F)(F)CN2C.CC(C)c1ccc2c(ccn2C)n1.CC(C)c1ccc2c(n1)OCCN2C
InChIInChI=1S/C14H21NO.C12H15F2NO.C11H16N2O.C11H14N2/c1-10(2)11-6-7-12-13(8-11)16-14(3,4)9-15(12)5;1-8(2)9-4-5-10-11(6-9)16-12(13,14)7-15(10)3;1-8(2)9-4-5-10-11(12-9)14-7-6-13(10)3;1-8(2)9-4-5-11-10(12-9)6-7-13(11)3/h6-8,10H,9H2,1-5H3;4-6,8H,7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyZCUVTONCJATZMP-UHFFFAOYSA-N
MW813.09 g/mol
LogP11.38
Rot. Bonds4

About 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine

2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine (PubChem CID 162084777) has the molecular formula C48H66F2N6O3 and a molecular weight of 813.09 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine
PubChem CID162084777
Molecular FormulaC48H66F2N6O3
Molecular Weight813.09 g/mol
Exact Mass812.52
IUPAC Name2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine
SMILESCC(C)c1ccc2c(c1)OC(C)(C)CN2C.CC(C)c1ccc2c(c1)OC(F)(F)CN2C.CC(C)c1ccc2c(ccn2C)n1.CC(C)c1ccc2c(n1)OCCN2C
InChIInChI=1S/C14H21NO.C12H15F2NO.C11H16N2O.C11H14N2/c1-10(2)11-6-7-12-13(8-11)16-14(3,4)9-15(12)5;1-8(2)9-4-5-10-11(6-9)16-12(13,14)7-15(10)3;1-8(2)9-4-5-10-11(12-9)14-7-6-13(10)3;1-8(2)9-4-5-11-10(12-9)6-7-13(11)3/h6-8,10H,9H2,1-5H3;4-6,8H,7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyZCUVTONCJATZMP-UHFFFAOYSA-N
XLogP11.38
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.09
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

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US11168082, Cpd. No. 98
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1-Methyl-3-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
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4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-2-(3-methoxybenzyl)-3-methylquinoline
CID 67284688
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CID 67285595
2-Fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine?
The IUPAC name of 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine (CID 162084777) is 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine?
The canonical SMILES for 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine is CC(C)c1ccc2c(c1)OC(C)(C)CN2C.CC(C)c1ccc2c(c1)OC(F)(F)CN2C.CC(C)c1ccc2c(ccn2C)n1.CC(C)c1ccc2c(n1)OCCN2C.
What is the InChIKey of 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine?
The InChIKey is ZCUVTONCJATZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C12H15F2NO.C11H16N2O.C11H14N2/c1-10(2)11-6-7-12-13(8-11)16-14(3,4)9-15(12)5;1-8(2)9-4-5-10-11(6-9)16-12(13,14)7-15(10)3;1-8(2)9-4-5-10-11(12-9)14-7-6-13(10)3;1-8(2)9-4-5-11-10(12-9)6-7-13(11)3/h6-8,10H,9H2,1-5H3;4-6,8H,7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3.
What are the key properties of 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine?
2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine has a molecular weight of 813.09 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-7-propan-2-yl-3H-1,4-benzoxazine;1-methyl-6-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazine;1-methyl-5-propan-2-ylpyrrolo[3,2-b]pyridine;2,2,4-trimethyl-7-propan-2-yl-3H-1,4-benzoxazine is sourced from PubChem (CID 162084777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).