4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline

C31H33FN4 — CID 162766474

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline
SMILESCc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCC4(C)CC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C31H33FN4/c1-19-15-20-5-3-4-6-23(20)26(16-19)24-9-10-25-29(28(24)32)34-27(11-12-31(2)13-14-31)35-30(25)36-17-21-7-8-22(18-36)33-21/h3-6,9-10,15-16,21-22,33H,7-8,11-14,17-18H2,1-2H3
InChIKeyDTJHQAAAMDYLIJ-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.57
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline (PubChem CID 162766474) has the molecular formula C31H33FN4 and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline
PubChem CID162766474
Molecular FormulaC31H33FN4
Molecular Weight480.63 g/mol
Exact Mass480.27
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline
SMILESCc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCC4(C)CC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C31H33FN4/c1-19-15-20-5-3-4-6-23(20)26(16-19)24-9-10-25-29(28(24)32)34-27(11-12-31(2)13-14-31)35-30(25)36-17-21-7-8-22(18-36)33-21/h3-6,9-10,15-16,21-22,33H,7-8,11-14,17-18H2,1-2H3
InChIKeyDTJHQAAAMDYLIJ-UHFFFAOYSA-N
XLogP6.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841611
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453125
(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-4,6,14-triazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,4,6,8,10-pentaen-7-amine
CID 44577470
(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,4,6,8,10-pentaen-7-amine
CID 44577524
(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10-pentaen-5-amine
CID 44577525
(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10-pentaen-5-amine
CID 44577526
7-Tert-butyl-4-piperazin-1-ylquinazolin-2-amine
CID 71603137
7-cyclopropyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-amine
CID 71603195
2-N-[2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]propane-1,2-diamine
CID 145951318
2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methyl-N-(piperidin-2-ylmethyl)quinolin-4-amine
CID 145955448
1-N-[2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]propane-1,2-diamine
CID 145955737

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline (CID 162766474) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline is Cc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCC4(C)CC4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline?
The InChIKey is DTJHQAAAMDYLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4/c1-19-15-20-5-3-4-6-23(20)26(16-19)24-9-10-25-29(28(24)32)34-27(11-12-31(2)13-14-31)35-30(25)36-17-21-7-8-22(18-36)33-21/h3-6,9-10,15-16,21-22,33H,7-8,11-14,17-18H2,1-2H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline has a molecular weight of 480.63 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(1-methylcyclopropyl)ethyl]-7-(3-methylnaphthalen-1-yl)quinazoline is sourced from PubChem (CID 162766474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).