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

C36H39ClFN5O3 — CID 170387298

IUPAC4-[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
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H](CN4C5CCC4COC5)C4CC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C36H39ClFN5O3/c37-31-13-30-34(33(38)32(31)29-12-27(44)11-21-3-1-2-4-28(21)29)40-36(41-35(30)42-15-23-7-8-24(16-42)39-23)46-17-22(20-5-6-20)14-43-25-9-10-26(43)19-45-18-25/h1-4,11-13,20,22-26,39,44H,5-10,14-19H2/t22-,23?,24?,25?,26?/m1/s1
InChIKeyMANSIJWGBTUFBC-MODHXXQDSA-N
MW644.19 g/mol
LogP6.16
Rot. Bonds8

About 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

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 (PubChem CID 170387298) has the molecular formula C36H39ClFN5O3 and a molecular weight of 644.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170387298
Molecular FormulaC36H39ClFN5O3
Molecular Weight644.19 g/mol
Exact Mass643.27
IUPAC Name4-[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
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H](CN4C5CCC4COC5)C4CC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C36H39ClFN5O3/c37-31-13-30-34(33(38)32(31)29-12-27(44)11-21-3-1-2-4-28(21)29)40-36(41-35(30)42-15-23-7-8-24(16-42)39-23)46-17-22(20-5-6-20)14-43-25-9-10-26(43)19-45-18-25/h1-4,11-13,20,22-26,39,44H,5-10,14-19H2/t22-,23?,24?,25?,26?/m1/s1
InChIKeyMANSIJWGBTUFBC-MODHXXQDSA-N
XLogP6.16
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.19
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-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
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
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-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386801
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-[(2R,6S)-2,6-diethylmorpholin-4-yl]-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170089752
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
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-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087581
8-[3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoronaphthalen-1-yl)quinazolin-2-yl]oxy-2-methylpropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170095248
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-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H](CN4C5CCC4COC5)C4CC4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is MANSIJWGBTUFBC-MODHXXQDSA-N. The full InChI is InChI=1S/C36H39ClFN5O3/c37-31-13-30-34(33(38)32(31)29-12-27(44)11-21-3-1-2-4-28(21)29)40-36(41-35(30)42-15-23-7-8-24(16-42)39-23)46-17-22(20-5-6-20)14-43-25-9-10-26(43)19-45-18-25/h1-4,11-13,20,22-26,39,44H,5-10,14-19H2/t22-,23?,24?,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.19 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170387298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).