N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide

C23H27FN6O2 — CID 47040745

IUPACN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide
SMILESCCN1CC(CN(C)C(=O)C(Cc2cccc(F)c2)n2nnnc2C)Oc2ccccc21
InChIInChI=1S/C23H27FN6O2/c1-4-29-15-19(32-22-11-6-5-10-20(22)29)14-28(3)23(31)21(30-16(2)25-26-27-30)13-17-8-7-9-18(24)12-17/h5-12,19,21H,4,13-15H2,1-3H3
InChIKeySYIPVXAMMQYVTP-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.65
Rot. Bonds7

About N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide (PubChem CID 47040745) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide
PubChem CID47040745
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide
SMILESCCN1CC(CN(C)C(=O)C(Cc2cccc(F)c2)n2nnnc2C)Oc2ccccc21
InChIInChI=1S/C23H27FN6O2/c1-4-29-15-19(32-22-11-6-5-10-20(22)29)14-28(3)23(31)21(30-16(2)25-26-27-30)13-17-8-7-9-18(24)12-17/h5-12,19,21H,4,13-15H2,1-3H3
InChIKeySYIPVXAMMQYVTP-UHFFFAOYSA-N
XLogP2.65
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-(3-fluorophenyl)-N-(2-hydroxyethyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 110893922
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
CID 24551481
(2R)-3-(3-fluorophenyl)-N-[(1R)-4-hydroxy-1-phenylbutyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 97075096
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
CID 17489542
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(4-propylphenyl)propanamide
CID 112828978

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide?
The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide (CID 47040745) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide is CCN1CC(CN(C)C(=O)C(Cc2cccc(F)c2)n2nnnc2C)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide?
The InChIKey is SYIPVXAMMQYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-4-29-15-19(32-22-11-6-5-10-20(22)29)14-28(3)23(31)21(30-16(2)25-26-27-30)13-17-8-7-9-18(24)12-17/h5-12,19,21H,4,13-15H2,1-3H3.
What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide?
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide has a molecular weight of 438.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(3-fluorophenyl)-N-methyl-2-(5-methyltetrazol-1-yl)propanamide is sourced from PubChem (CID 47040745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).