(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

C34H39ClFN5O2 — CID 170409099

IUPAC(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
SMILESC/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3C4CCC3C3CCC4N3)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C34H39ClFN5O2/c1-19-7-4-5-8-21(19)16-23(42)15-20(2)30-25(35)17-24-32(31(30)36)38-34(43-18-22-9-6-14-40(22)3)39-33(24)41-28-12-13-29(41)27-11-10-26(28)37-27/h4-5,7-8,15-17,22,26-29,37,42H,6,9-14,18H2,1-3H3/b20-15+,23-16+/t22-,26?,27?,28?,29?/m0/s1
InChIKeyWUSFZOHSBBATBE-CUHWYYPCSA-N
MW604.17 g/mol
LogP6.68
Rot. Bonds7

About (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170409099) has the molecular formula C34H39ClFN5O2 and a molecular weight of 604.17 g/mol. Its IUPAC name is (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

Molecular Properties

Compound Name(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
PubChem CID170409099
Molecular FormulaC34H39ClFN5O2
Molecular Weight604.17 g/mol
Exact Mass603.28
IUPAC Name(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
SMILESC/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3C4CCC3C3CCC4N3)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C34H39ClFN5O2/c1-19-7-4-5-8-21(19)16-23(42)15-20(2)30-25(35)17-24-32(31(30)36)38-34(43-18-22-9-6-14-40(22)3)39-33(24)41-28-12-13-29(41)27-11-10-26(28)37-27/h4-5,7-8,15-17,22,26-29,37,42H,6,9-14,18H2,1-3H3/b20-15+,23-16+/t22-,26?,27?,28?,29?/m0/s1
InChIKeyWUSFZOHSBBATBE-CUHWYYPCSA-N
XLogP6.68
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.17
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol with MolForge

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Related Compounds

(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170409146
(1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170408235
(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170407956
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123845
(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170409122
4-[6-chloro-4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170117819
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170094742
6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
CID 176991873
4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 171102292
6-chloro-8-fluoro-7-(3-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylquinazoline
CID 174215282
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123914
6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline
CID 174165219

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?
The IUPAC name of (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (CID 170409099) is (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.
What is the SMILES notation for (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?
The canonical SMILES for (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is C/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3C4CCC3C3CCC4N3)nc(OC[C@@H]3CCCN3C)nc2c1F.
What is the InChIKey of (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?
The InChIKey is WUSFZOHSBBATBE-CUHWYYPCSA-N. The full InChI is InChI=1S/C34H39ClFN5O2/c1-19-7-4-5-8-21(19)16-23(42)15-20(2)30-25(35)17-24-32(31(30)36)38-34(43-18-22-9-6-14-40(22)3)39-33(24)41-28-12-13-29(41)27-11-10-26(28)37-27/h4-5,7-8,15-17,22,26-29,37,42H,6,9-14,18H2,1-3H3/b20-15+,23-16+/t22-,26?,27?,28?,29?/m0/s1.
What are the key properties of (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?
(1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 604.17 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[6-chloro-4-(9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170409099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).