2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate

C21H26FN3O3 — CID 170096025

IUPAC2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate
SMILESC=C(COC=O)C(=O)N(CC)CC1=C2c3c(cc(F)c(C)c3CC[C@@H]2N)NC1
InChIInChI=1S/C21H26FN3O3/c1-4-25(21(27)12(2)10-28-11-26)9-14-8-24-18-7-16(22)13(3)15-5-6-17(23)19(14)20(15)18/h7,11,17,24H,2,4-6,8-10,23H2,1,3H3/t17-/m0/s1
InChIKeyUYJOVDIOWDKNCT-KRWDZBQOSA-N
MW387.46 g/mol
LogP2.16
Rot. Bonds7

About 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate

2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate (PubChem CID 170096025) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate.

Molecular Properties

Compound Name2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate
PubChem CID170096025
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate
SMILESC=C(COC=O)C(=O)N(CC)CC1=C2c3c(cc(F)c(C)c3CC[C@@H]2N)NC1
InChIInChI=1S/C21H26FN3O3/c1-4-25(21(27)12(2)10-28-11-26)9-14-8-24-18-7-16(22)13(3)15-5-6-17(23)19(14)20(15)18/h7,11,17,24H,2,4-6,8-10,23H2,1,3H3/t17-/m0/s1
InChIKeyUYJOVDIOWDKNCT-KRWDZBQOSA-N
XLogP2.16
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate?
The IUPAC name of 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate (CID 170096025) is 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate.
What is the SMILES notation for 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate?
The canonical SMILES for 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate is C=C(COC=O)C(=O)N(CC)CC1=C2c3c(cc(F)c(C)c3CC[C@@H]2N)NC1.
What is the InChIKey of 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate?
The InChIKey is UYJOVDIOWDKNCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-4-25(21(27)12(2)10-28-11-26)9-14-8-24-18-7-16(22)13(3)15-5-6-17(23)19(14)20(15)18/h7,11,17,24H,2,4-6,8-10,23H2,1,3H3/t17-/m0/s1.
What are the key properties of 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate?
2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate has a molecular weight of 387.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-amino-8-fluoro-7-methyl-2,4,5,6-tetrahydro-1H-benzo[de]quinolin-3-yl]methyl-ethylcarbamoyl]prop-2-enyl formate is sourced from PubChem (CID 170096025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).