4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile

C34H34F2N6O — CID 166929158

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile
SMILESCc1cccc2cccc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H34F2N6O/c1-20-5-2-6-21-7-3-8-26(28(20)21)29-22(15-37)13-27-31(30(29)36)39-33(40-32(27)41-17-24-9-10-25(18-41)38-24)43-19-34-11-4-12-42(34)16-23(35)14-34/h2-3,5-8,13,23-25,38H,4,9-12,14,16-19H2,1H3/t23-,24?,25?,34+/m1/s1
InChIKeyREECTWKZSFBYEN-KPFVGRJSSA-N
MW580.68 g/mol
LogP5.66
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile (PubChem CID 166929158) has the molecular formula C34H34F2N6O and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile
PubChem CID166929158
Molecular FormulaC34H34F2N6O
Molecular Weight580.68 g/mol
Exact Mass580.28
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile
SMILESCc1cccc2cccc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H34F2N6O/c1-20-5-2-6-21-7-3-8-26(28(20)21)29-22(15-37)13-27-31(30(29)36)39-33(40-32(27)41-17-24-9-10-25(18-41)38-24)43-19-34-11-4-12-42(34)16-23(35)14-34/h2-3,5-8,13,23-25,38H,4,9-12,14,16-19H2,1H3/t23-,24?,25?,34+/m1/s1
InChIKeyREECTWKZSFBYEN-KPFVGRJSSA-N
XLogP5.66
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile (CID 166929158) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile is Cc1cccc2cccc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile?
The InChIKey is REECTWKZSFBYEN-KPFVGRJSSA-N. The full InChI is InChI=1S/C34H34F2N6O/c1-20-5-2-6-21-7-3-8-26(28(20)21)29-22(15-37)13-27-31(30(29)36)39-33(40-32(27)41-17-24-9-10-25(18-41)38-24)43-19-34-11-4-12-42(34)16-23(35)14-34/h2-3,5-8,13,23-25,38H,4,9-12,14,16-19H2,1H3/t23-,24?,25?,34+/m1/s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile has a molecular weight of 580.68 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazoline-6-carbonitrile is sourced from PubChem (CID 166929158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).