1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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

C33H39FN6O3 — CID 171582446

IUPAC1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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(N4CCCc5ccccc54)c4c(c23)OCCC4)CC1
InChIInChI=1S/C33H39FN6O3/c1-3-29(41)38-13-15-39(16-14-38)32-30-26(35-33(36-32)43-21-24-18-23(34)20-37(24)2)19-28(25-10-7-17-42-31(25)30)40-12-6-9-22-8-4-5-11-27(22)40/h3-5,8,11,19,23-24H,1,6-7,9-10,12-18,20-21H2,2H3/t23-,24+/m1/s1
InChIKeyZSNDJNZXIZUJGJ-RPWUZVMVSA-N
MW586.71 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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 171582446) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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 CID171582446
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Name1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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(N4CCCc5ccccc54)c4c(c23)OCCC4)CC1
InChIInChI=1S/C33H39FN6O3/c1-3-29(41)38-13-15-39(16-14-38)32-30-26(35-33(36-32)43-21-24-18-23(34)20-37(24)2)19-28(25-10-7-17-42-31(25)30)40-12-6-9-22-8-4-5-11-27(22)40/h3-5,8,11,19,23-24H,1,6-7,9-10,12-18,20-21H2,2H3/t23-,24+/m1/s1
InChIKeyZSNDJNZXIZUJGJ-RPWUZVMVSA-N
XLogP4.29
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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 171582446) is 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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(N4CCCc5ccccc54)c4c(c23)OCCC4)CC1.
What is the InChIKey of 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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 ZSNDJNZXIZUJGJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-3-29(41)38-13-15-39(16-14-38)32-30-26(35-33(36-32)43-21-24-18-23(34)20-37(24)2)19-28(25-10-7-17-42-31(25)30)40-12-6-9-22-8-4-5-11-27(22)40/h3-5,8,11,19,23-24H,1,6-7,9-10,12-18,20-21H2,2H3/t23-,24+/m1/s1.
What are the key properties of 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-yl)-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 586.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)-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 171582446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).