1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H46FN5O2 — CID 166818617

IUPAC1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC=C(CC2=CCC=CC4=C2C(CC)CCC4)C3)CC1
InChIInChI=1S/C35H46FN5O2/c1-4-26-11-7-12-27-9-5-6-10-28(32(26)27)21-25-14-15-30-31(22-25)37-35(43-23-29-13-8-16-39(29)3)38-33(30)40-17-19-41(20-18-40)34(42)24(2)36/h5,9-10,14,26,29H,2,4,6-8,11-13,15-23H2,1,3H3/t26?,29-/m0/s1
InChIKeyNNWKQIUPNMPFGQ-BTMGADRYSA-N
MW587.78 g/mol
LogP5.89
Rot. Bonds8

About 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166818617) has the molecular formula C35H46FN5O2 and a molecular weight of 587.78 g/mol. Its IUPAC name is 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID166818617
Molecular FormulaC35H46FN5O2
Molecular Weight587.78 g/mol
Exact Mass587.36
IUPAC Name1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC=C(CC2=CCC=CC4=C2C(CC)CCC4)C3)CC1
InChIInChI=1S/C35H46FN5O2/c1-4-26-11-7-12-27-9-5-6-10-28(32(26)27)21-25-14-15-30-31(22-25)37-35(43-23-29-13-8-16-39(29)3)38-33(30)40-17-19-41(20-18-40)34(42)24(2)36/h5,9-10,14,26,29H,2,4,6-8,11-13,15-23H2,1,3H3/t26?,29-/m0/s1
InChIKeyNNWKQIUPNMPFGQ-BTMGADRYSA-N
XLogP5.89
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 166818617) is 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC=C(CC2=CCC=CC4=C2C(CC)CCC4)C3)CC1.
What is the InChIKey of 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is NNWKQIUPNMPFGQ-BTMGADRYSA-N. The full InChI is InChI=1S/C35H46FN5O2/c1-4-26-11-7-12-27-9-5-6-10-28(32(26)27)21-25-14-15-30-31(22-25)37-35(43-23-29-13-8-16-39(29)3)38-33(30)40-17-19-41(20-18-40)34(42)24(2)36/h5,9-10,14,26,29H,2,4,6-8,11-13,15-23H2,1,3H3/t26?,29-/m0/s1.
What are the key properties of 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 587.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(4-ethyl-2,3,4,7-tetrahydro-1H-benzo[7]annulen-5-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,8-dihydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166818617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).