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

C31H40FN7 — CID 176713033

IUPAC4'-[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
SMILESC=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC1(CCCc4c(C)cc(N)c(F)c41)C3)C2)N(C)C
InChIInChI=1S/C31H40FN7/c1-6-27-34-26-17-31(11-7-9-22-19(2)15-24(33)29(32)28(22)31)12-10-23(26)30(35-27)38-13-8-14-39-21(18-38)16-25(36-39)20(3)37(4)5/h15-16H,3,6-14,17-18,33H2,1-2,4-5H3
InChIKeyKBUYHXYCVSDEGF-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 176713033) has the molecular formula C31H40FN7 and a molecular weight of 529.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4'-[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
PubChem CID176713033
Molecular FormulaC31H40FN7
Molecular Weight529.71 g/mol
Exact Mass529.33
IUPAC Name4'-[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
SMILESC=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC1(CCCc4c(C)cc(N)c(F)c41)C3)C2)N(C)C
InChIInChI=1S/C31H40FN7/c1-6-27-34-26-17-31(11-7-9-22-19(2)15-24(33)29(32)28(22)31)12-10-23(26)30(35-27)38-13-8-14-39-21(18-38)16-25(36-39)20(3)37(4)5/h15-16H,3,6-14,17-18,33H2,1-2,4-5H3
InChIKeyKBUYHXYCVSDEGF-UHFFFAOYSA-N
XLogP4.97
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 121453020
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453142
3-[[5-[4-(Dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine
CID 68813019
3-[(5-Ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
CID 68813282
3-[(2-Fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
CID 68813399
3-[(2-Fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
CID 68815053
9-fluoro-N-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
CID 69996343
5-[5-[2-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)-5-methylpyrimidin-4-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
CID 123353661
5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
CID 123948746
6-[2-[2-(ethenylamino)ethyl]hex-5-enyl]-7-ethyl-N-[2-fluoro-4-[[1-(4-methylphenyl)pyrazol-3-yl]methyl]phenyl]quinazolin-4-amine
CID 156371073
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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
CID 170101003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC1(CCCc4c(C)cc(N)c(F)c41)C3)C2)N(C)C.
What is the InChIKey of 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?
The InChIKey is KBUYHXYCVSDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7/c1-6-27-34-26-17-31(11-7-9-22-19(2)15-24(33)29(32)28(22)31)12-10-23(26)30(35-27)38-13-8-14-39-21(18-38)16-25(36-39)20(3)37(4)5/h15-16H,3,6-14,17-18,33H2,1-2,4-5H3.
What are the key properties of 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?
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 has a molecular weight of 529.71 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176713033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).