1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

C29H29ClFN5O3 — CID 171582228

IUPAC1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(F)cccc4Cl)c4ccoc4c23)CC1
InChIInChI=1S/C29H29ClFN5O3/c1-3-24(37)35-11-13-36(14-12-35)28-26-23(32-29(33-28)39-17-18-6-5-10-34(18)2)16-20(19-9-15-38-27(19)26)25-21(30)7-4-8-22(25)31/h3-4,7-9,15-16,18H,1,5-6,10-14,17H2,2H3/t18-/m0/s1
InChIKeySOWOMUBXGCADRN-SFHVURJKSA-N
MW550.03 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-(2-chloro-6-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 171582228) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-6-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 Name1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171582228
Molecular FormulaC29H29ClFN5O3
Molecular Weight550.03 g/mol
Exact Mass549.19
IUPAC Name1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(F)cccc4Cl)c4ccoc4c23)CC1
InChIInChI=1S/C29H29ClFN5O3/c1-3-24(37)35-11-13-36(14-12-35)28-26-23(32-29(33-28)39-17-18-6-5-10-34(18)2)16-20(19-9-15-38-27(19)26)25-21(30)7-4-8-22(25)31/h3-4,7-9,15-16,18H,1,5-6,10-14,17H2,2H3/t18-/m0/s1
InChIKeySOWOMUBXGCADRN-SFHVURJKSA-N
XLogP5.14
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.14
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 1-[4-[4-(2-chloro-6-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 1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582228) is 1-[4-[4-(2-chloro-6-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 1-[4-[4-(2-chloro-6-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 1-[4-[4-(2-chloro-6-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=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(F)cccc4Cl)c4ccoc4c23)CC1.
What is the InChIKey of 1-[4-[4-(2-chloro-6-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 SOWOMUBXGCADRN-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-3-24(37)35-11-13-36(14-12-35)28-26-23(32-29(33-28)39-17-18-6-5-10-34(18)2)16-20(19-9-15-38-27(19)26)25-21(30)7-4-8-22(25)31/h3-4,7-9,15-16,18H,1,5-6,10-14,17H2,2H3/t18-/m0/s1.
What are the key properties of 1-[4-[4-(2-chloro-6-fluorophenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(2-chloro-6-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 550.03 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-6-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 171582228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).