2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

C33H46FN5 — CID 171640774

IUPAC2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
SMILESCC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)cc42)C3)CC1
InChIInChI=1S/C33H46FN5/c1-23-5-3-16-38(18-11-23)31-27-9-14-32(12-2-6-24-7-8-26(35)19-28(24)32)21-29(27)36-30(37-31)10-15-33-13-4-17-39(33)22-25(34)20-33/h7-8,19,23,25H,2-6,9-18,20-22,35H2,1H3
InChIKeyFBFVSOWKIDNISO-UHFFFAOYSA-N
MW531.76 g/mol
LogP5.96
Rot. Bonds4

About 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine

2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (PubChem CID 171640774) has the molecular formula C33H46FN5 and a molecular weight of 531.76 g/mol. Its IUPAC name is 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.

Molecular Properties

Compound Name2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
PubChem CID171640774
Molecular FormulaC33H46FN5
Molecular Weight531.76 g/mol
Exact Mass531.37
IUPAC Name2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
SMILESCC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)cc42)C3)CC1
InChIInChI=1S/C33H46FN5/c1-23-5-3-16-38(18-11-23)31-27-9-14-32(12-2-6-24-7-8-26(35)19-28(24)32)21-29(27)36-30(37-31)10-15-33-13-4-17-39(33)22-25(34)20-33/h7-8,19,23,25H,2-6,9-18,20-22,35H2,1H3
InChIKeyFBFVSOWKIDNISO-UHFFFAOYSA-N
XLogP5.96
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine with MolForge

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Related Compounds

4-(6-Azaspiro[3.5]nonan-6-yl)-7-(8-ethyl-7-fluoro-3-nitrosonaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazoline
CID 170089691
7-(1H-cyclopropa[a]naphthalen-7-yl)-6-cyclopropyl-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethylquinazolin-4-amine
CID 170090905
1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
CID 170622414
1-[3-[5-Ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine
CID 170623990
24,33-difluoro-8-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-amine
CID 170957340
2-[1-[6-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperidin-3-yl]acetonitrile
CID 171640626
4'-(3,3-dimethylpiperidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-quinoline-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640754
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640776
2-amino-4'-(azepan-1-yl)-2'-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640899
4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
CID 171641098
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712230
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 176712242

Frequently Asked Questions

What is the IUPAC name of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?
The IUPAC name of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine (CID 171640774) is 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine.
What is the SMILES notation for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?
The canonical SMILES for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)cc42)C3)CC1.
What is the InChIKey of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?
The InChIKey is FBFVSOWKIDNISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN5/c1-23-5-3-16-38(18-11-23)31-27-9-14-32(12-2-6-24-7-8-26(35)19-28(24)32)21-29(27)36-30(37-31)10-15-33-13-4-17-39(33)22-25(34)20-33/h7-8,19,23,25H,2-6,9-18,20-22,35H2,1H3.
What are the key properties of 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine?
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine has a molecular weight of 531.76 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine is sourced from PubChem (CID 171640774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).