N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H29FN4O2 — CID 134805832

IUPACN-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H29FN4O2/c1-29(2)11-12-30(3)26(32)22-15-20(21-8-4-5-9-23(21)27)16-24-25(22)33-14-13-31(24)18-19-7-6-10-28-17-19/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyRBXPEWBSGKKXHS-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.92
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805832) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805832
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H29FN4O2/c1-29(2)11-12-30(3)26(32)22-15-20(21-8-4-5-9-23(21)27)16-24-25(22)33-14-13-31(24)18-19-7-6-10-28-17-19/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyRBXPEWBSGKKXHS-UHFFFAOYSA-N
XLogP3.92
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805832) is N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN(C)CCN(C)C(=O)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RBXPEWBSGKKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-29(2)11-12-30(3)26(32)22-15-20(21-8-4-5-9-23(21)27)16-24-25(22)33-14-13-31(24)18-19-7-6-10-28-17-19/h4-10,15-17H,11-14,18H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).