1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C30H32F3N5O3 — CID 171582467

IUPAC1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc(F)c4F)c4c(c23)OCCC4)CC1
InChIInChI=1S/C30H32F3N5O3/c1-3-25(39)37-9-11-38(12-10-37)29-26-24(34-30(35-29)41-17-19-14-18(31)16-36(19)2)15-22(21-7-5-13-40-28(21)26)20-6-4-8-23(32)27(20)33/h3-4,6,8,15,18-19H,1,5,7,9-14,16-17H2,2H3/t18-,19+/m1/s1
InChIKeyYMSIBVXCNSJFHZ-MOPGFXCFSA-N
MW567.61 g/mol
LogP4.16
Rot. Bonds6

About 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582467) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171582467
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc(F)c4F)c4c(c23)OCCC4)CC1
InChIInChI=1S/C30H32F3N5O3/c1-3-25(39)37-9-11-38(12-10-37)29-26-24(34-30(35-29)41-17-19-14-18(31)16-36(19)2)15-22(21-7-5-13-40-28(21)26)20-6-4-8-23(32)27(20)33/h3-4,6,8,15,18-19H,1,5,7,9-14,16-17H2,2H3/t18-,19+/m1/s1
InChIKeyYMSIBVXCNSJFHZ-MOPGFXCFSA-N
XLogP4.16
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.16
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-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582467) is 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc(F)c4F)c4c(c23)OCCC4)CC1.
What is the InChIKey of 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YMSIBVXCNSJFHZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-3-25(39)37-9-11-38(12-10-37)29-26-24(34-30(35-29)41-17-19-14-18(31)16-36(19)2)15-22(21-7-5-13-40-28(21)26)20-6-4-8-23(32)27(20)33/h3-4,6,8,15,18-19H,1,5,7,9-14,16-17H2,2H3/t18-,19+/m1/s1.
What are the key properties of 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 567.61 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2,3-difluorophenyl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).