N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide

C22H30FN3O3 — CID 166926259

IUPACN-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide
SMILESC=C(CO)C(=O)N(CC)C/C=C1/c2c(NC)cc(F)c(C)c2CCC1NC(C)=O
InChIInChI=1S/C22H30FN3O3/c1-6-26(22(29)13(2)12-27)10-9-17-19(25-15(4)28)8-7-16-14(3)18(23)11-20(24-5)21(16)17/h9,11,19,24,27H,2,6-8,10,12H2,1,3-5H3,(H,25,28)/b17-9+
InChIKeyANZCOEBUZHAOLX-RQZCQDPDSA-N
MW403.50 g/mol
LogP2.41
Rot. Bonds7

About N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide

N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide (PubChem CID 166926259) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide
PubChem CID166926259
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC NameN-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide
SMILESC=C(CO)C(=O)N(CC)C/C=C1/c2c(NC)cc(F)c(C)c2CCC1NC(C)=O
InChIInChI=1S/C22H30FN3O3/c1-6-26(22(29)13(2)12-27)10-9-17-19(25-15(4)28)8-7-16-14(3)18(23)11-20(24-5)21(16)17/h9,11,19,24,27H,2,6-8,10,12H2,1,3-5H3,(H,25,28)/b17-9+
InChIKeyANZCOEBUZHAOLX-RQZCQDPDSA-N
XLogP2.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 3194402
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 3194464
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 3194588
(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one
CID 126587685
N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]propyl]-2-(hydroxymethyl)-N-methylprop-2-enamide
CID 139456009
3-(2-Hydroxyethyl)-1,2-dimethyl-10-(trifluoromethyl)-4,7-dihydro-3,7-phenanthrolin-8-one
CID 143378735
N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide
CID 170017748
(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one
CID 170019851
2-[Ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate
CID 170033174
6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(1-hydroxyethyl)-3-methyl-1H-pyridin-2-one
CID 170034018
6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(1-hydroxyethyl)-3-(hydroxymethyl)-1H-pyridin-2-one
CID 170034078
6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one
CID 170034432

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide?
The IUPAC name of N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide (CID 166926259) is N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide is C=C(CO)C(=O)N(CC)C/C=C1/c2c(NC)cc(F)c(C)c2CCC1NC(C)=O.
What is the InChIKey of N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide?
The InChIKey is ANZCOEBUZHAOLX-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-6-26(22(29)13(2)12-27)10-9-17-19(25-15(4)28)8-7-16-14(3)18(23)11-20(24-5)21(16)17/h9,11,19,24,27H,2,6-8,10,12H2,1,3-5H3,(H,25,28)/b17-9+.
What are the key properties of N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide?
N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide has a molecular weight of 403.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[2-acetamido-6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-N-ethyl-2-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 166926259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).