2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

C29H29F2N5O3 — CID 171582311

IUPAC2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4ccoc4c23)CC1
InChIInChI=1S/C29H29F2N5O3/c1-18(30)28(37)36-13-11-35(12-14-36)27-25-24(32-29(33-27)39-17-19-6-5-10-34(19)2)16-22(21-9-15-38-26(21)25)20-7-3-4-8-23(20)31/h3-4,7-9,15-16,19H,1,5-6,10-14,17H2,2H3/t19-/m0/s1
InChIKeyRVNJTFKYSWUPGZ-IBGZPJMESA-N
MW533.58 g/mol
LogP4.79
Rot. Bonds6

About 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582311) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171582311
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4ccoc4c23)CC1
InChIInChI=1S/C29H29F2N5O3/c1-18(30)28(37)36-13-11-35(12-14-36)27-25-24(32-29(33-27)39-17-19-6-5-10-34(19)2)16-22(21-9-15-38-26(21)25)20-7-3-4-8-23(20)31/h3-4,7-9,15-16,19H,1,5-6,10-14,17H2,2H3/t19-/m0/s1
InChIKeyRVNJTFKYSWUPGZ-IBGZPJMESA-N
XLogP4.79
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582311) is 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4ccoc4c23)CC1.
What is the InChIKey of 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RVNJTFKYSWUPGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-18(30)28(37)36-13-11-35(12-14-36)27-25-24(32-29(33-27)39-17-19-6-5-10-34(19)2)16-22(21-9-15-38-26(21)25)20-7-3-4-8-23(20)31/h3-4,7-9,15-16,19H,1,5-6,10-14,17H2,2H3/t19-/m0/s1.
What are the key properties of 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 533.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[4-(2-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).