8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C26H22ClFN4O2 — CID 178069913

IUPAC8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCn1cc(C2C=C(c3cc(-c4ccc(Cl)cc4F)c4c(=O)n5c(nc4c3)CCC5)CCO2)cn1
InChIInChI=1S/C26H22ClFN4O2/c1-31-14-17(13-29-31)23-11-15(6-8-34-23)16-9-20(19-5-4-18(27)12-21(19)28)25-22(10-16)30-24-3-2-7-32(24)26(25)33/h4-5,9-14,23H,2-3,6-8H2,1H3
InChIKeyIPGSZCHBNIYRPQ-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.08
Rot. Bonds3

About 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 178069913) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID178069913
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCn1cc(C2C=C(c3cc(-c4ccc(Cl)cc4F)c4c(=O)n5c(nc4c3)CCC5)CCO2)cn1
InChIInChI=1S/C26H22ClFN4O2/c1-31-14-17(13-29-31)23-11-15(6-8-34-23)16-9-20(19-5-4-18(27)12-21(19)28)25-22(10-16)30-24-3-2-7-32(24)26(25)33/h4-5,9-14,23H,2-3,6-8H2,1H3
InChIKeyIPGSZCHBNIYRPQ-UHFFFAOYSA-N
XLogP5.08
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one with MolForge

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Related Compounds

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-4-one
CID 166830553
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152057
13-(2-fluoro-4-methylphenyl)-11-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152250
5-[4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-3,6-dihydro-2H-pyran-6-yl]-1-methylpyridin-2-one
CID 177138372
5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one
CID 166830801
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830804
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152308
7-[(6R)-6-(1-cyclopropylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpyrido[3,4-d]pyridazin-1-one
CID 168887360
5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 176767348
6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 176675592
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830728
13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151814

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 178069913) is 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is Cn1cc(C2C=C(c3cc(-c4ccc(Cl)cc4F)c4c(=O)n5c(nc4c3)CCC5)CCO2)cn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is IPGSZCHBNIYRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-31-14-17(13-29-31)23-11-15(6-8-34-23)16-9-20(19-5-4-18(27)12-21(19)28)25-22(10-16)30-24-3-2-7-32(24)26(25)33/h4-5,9-14,23H,2-3,6-8H2,1H3.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 476.94 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-6-[6-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 178069913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).