7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C28H29FN6O3 — CID 154991644

IUPAC7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(COCc2ccccc2)N3C)n1
InChIInChI=1S/C28H29FN6O3/c1-18(2)35-17-30-33-27(35)23-10-7-11-26(31-23)32-28(36)21-12-24-25(13-22(21)29)38-16-20(34(24)3)15-37-14-19-8-5-4-6-9-19/h4-13,17-18,20H,14-16H2,1-3H3,(H,31,32,36)
InChIKeyZVVAHOUUYDVHAR-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.73
Rot. Bonds8

About 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 154991644) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID154991644
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(COCc2ccccc2)N3C)n1
InChIInChI=1S/C28H29FN6O3/c1-18(2)35-17-30-33-27(35)23-10-7-11-26(31-23)32-28(36)21-12-24-25(13-22(21)29)38-16-20(34(24)3)15-37-14-19-8-5-4-6-9-19/h4-13,17-18,20H,14-16H2,1-3H3,(H,31,32,36)
InChIKeyZVVAHOUUYDVHAR-UHFFFAOYSA-N
XLogP4.73
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
CID 146282356
(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzamide
CID 56596177
4-Methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 72550310
15-Morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458432
15-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458674
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
(7S)-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411956
14-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411973
(7R)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411991
12-Oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
CID 142412072

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 154991644) is 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(COCc2ccccc2)N3C)n1.
What is the InChIKey of 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is ZVVAHOUUYDVHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-18(2)35-17-30-33-27(35)23-10-7-11-26(31-23)32-28(36)21-12-24-25(13-22(21)29)38-16-20(34(24)3)15-37-14-19-8-5-4-6-9-19/h4-13,17-18,20H,14-16H2,1-3H3,(H,31,32,36).
What are the key properties of 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methyl-3-(phenylmethoxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 154991644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).