4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C33H35ClFN5O3 — CID 170091069

IUPAC4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4CCC5COCCN5C4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H35ClFN5O3/c34-28-13-27-31(30(35)29(28)26-12-24(41)11-20-3-1-2-4-25(20)26)37-33(38-32(27)40-15-21-6-7-22(16-40)36-21)43-17-19-5-8-23-18-42-10-9-39(23)14-19/h1-4,11-13,19,21-23,36,41H,5-10,14-18H2
InChIKeyFJJKFQPXNVUQBT-UHFFFAOYSA-N
MW604.13 g/mol
LogP5.38
Rot. Bonds5

About 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170091069) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
PubChem CID170091069
Molecular FormulaC33H35ClFN5O3
Molecular Weight604.13 g/mol
Exact Mass603.24
IUPAC Name4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4CCC5COCCN5C4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H35ClFN5O3/c34-28-13-27-31(30(35)29(28)26-12-24(41)11-20-3-1-2-4-25(20)26)37-33(38-32(27)40-15-21-6-7-22(16-40)36-21)43-17-19-5-8-23-18-42-10-9-39(23)14-19/h1-4,11-13,19,21-23,36,41H,5-10,14-18H2
InChIKeyFJJKFQPXNVUQBT-UHFFFAOYSA-N
XLogP5.38
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175961530
4-[6-chloro-2-[(2R)-2-cyclopropyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170387298
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166929081
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 175961507
4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961417
1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol
CID 165123936
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(3S)-2,3-dimethyl-1,2,4-oxadiazinan-4-yl]propoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170117141
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087581
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2R)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170386881
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170112006

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170091069) is 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4CCC5COCCN5C4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is FJJKFQPXNVUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c34-28-13-27-31(30(35)29(28)26-12-24(41)11-20-3-1-2-4-25(20)26)37-33(38-32(27)40-15-21-6-7-22(16-40)36-21)43-17-19-5-8-23-18-42-10-9-39(23)14-19/h1-4,11-13,19,21-23,36,41H,5-10,14-18H2.
What are the key properties of 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 604.13 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-ylmethoxy)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170091069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).