2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C32H43FN8 — CID 171640463

IUPAC2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1nc2c(c(N3CCCn4nncc4C3)n1)CCC1(CCCc3ccc(N)cc31)C2.FC1CC2CCCN2C1
InChIInChI=1S/C25H31N7.C7H12FN/c1-2-23-28-22-14-25(9-3-5-17-6-7-18(26)13-21(17)25)10-8-20(22)24(29-23)31-11-4-12-32-19(16-31)15-27-30-32;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,15H,2-5,8-12,14,16,26H2,1H3;6-7H,1-5H2
InChIKeyMVDHSOPAPFVKLZ-UHFFFAOYSA-N
MW558.75 g/mol
LogP4.58
Rot. Bonds2

About 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171640463) has the molecular formula C32H43FN8 and a molecular weight of 558.75 g/mol. Its IUPAC name is 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID171640463
Molecular FormulaC32H43FN8
Molecular Weight558.75 g/mol
Exact Mass558.36
IUPAC Name2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1nc2c(c(N3CCCn4nncc4C3)n1)CCC1(CCCc3ccc(N)cc31)C2.FC1CC2CCCN2C1
InChIInChI=1S/C25H31N7.C7H12FN/c1-2-23-28-22-14-25(9-3-5-17-6-7-18(26)13-21(17)25)10-8-20(22)24(29-23)31-11-4-12-32-19(16-31)15-27-30-32;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,15H,2-5,8-12,14,16,26H2,1H3;6-7H,1-5H2
InChIKeyMVDHSOPAPFVKLZ-UHFFFAOYSA-N
XLogP4.58
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine
CID 167115694
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
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-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712692
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-pyrazol-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712700
2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-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 178025944
2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712423
4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 176713033
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;3-(2,6-dimethylphenyl)-6,7-bis(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58162877
5',5'-diethyl-5-methyl-1'-(2,4,6-trimethylphenyl)spiro[5aH-purino[9,8-a]indole-6,7'-6H-imidazo[2,1-a][2]benzazepin-4-ium]
CID 123842440
Ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
CID 162766429
3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171640599

Frequently Asked Questions

What is the IUPAC name of 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171640463) is 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1nc2c(c(N3CCCn4nncc4C3)n1)CCC1(CCCc3ccc(N)cc31)C2.FC1CC2CCCN2C1.
What is the InChIKey of 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is MVDHSOPAPFVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7.C7H12FN/c1-2-23-28-22-14-25(9-3-5-17-6-7-18(26)13-21(17)25)10-8-20(22)24(29-23)31-11-4-12-32-19(16-31)15-27-30-32;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,15H,2-5,8-12,14,16,26H2,1H3;6-7H,1-5H2.
What are the key properties of 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 558.75 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-ethyl-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171640463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).