(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

C49H64FN7O3 — CID 172596096

IUPAC(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N3CCCC3)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C49H64FN7O3/c1-7-10-12-19-49(6,18-11-8-2)30-60-48-54-42-28-38(37-27-35(58)25-33-16-17-40(50)36(9-3)43(33)37)45-39(24-31(4)32(5)53-45)44(42)46(55-48)57-23-15-20-52-34(29-57)26-41(51)47(59)56-21-13-14-22-56/h16-17,24-28,31-32,58H,7-15,18-23,29-30,51H2,1-6H3/b41-26-
InChIKeyHAZKQUQYZCQNTI-ZLMSITSKSA-N
MW818.09 g/mol
LogP8.57
Rot. Bonds15

About (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 172596096) has the molecular formula C49H64FN7O3 and a molecular weight of 818.09 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID172596096
Molecular FormulaC49H64FN7O3
Molecular Weight818.09 g/mol
Exact Mass817.51
IUPAC Name(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N3CCCC3)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C49H64FN7O3/c1-7-10-12-19-49(6,18-11-8-2)30-60-48-54-42-28-38(37-27-35(58)25-33-16-17-40(50)36(9-3)43(33)37)45-39(24-31(4)32(5)53-45)44(42)46(55-48)57-23-15-20-52-34(29-57)26-41(51)47(59)56-21-13-14-22-56/h16-17,24-28,31-32,58H,7-15,18-23,29-30,51H2,1-6H3/b41-26-
InChIKeyHAZKQUQYZCQNTI-ZLMSITSKSA-N
XLogP8.57
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one with MolForge

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Related Compounds

KRAS inhibitor-21
CID 146389359
1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166633301
1-[(3S)-4-[(6R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177376693
US20240317759, Example 143
CID 166141771
US20240059703, Example 1-19
CID 170925839
US20240059703, Example 1-47
CID 170925856
US20240317759, Example 90
CID 172164376
US20240317759, Example 74
CID 172164412
US20240317759, Example 88
CID 172164426
US20240317759, Example 38
CID 172164446
US20240317759, Example 5
CID 172164448
US20240317759, Example 36
CID 172164467

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 172596096) is (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is CCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N3CCCC3)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3.
What is the InChIKey of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is HAZKQUQYZCQNTI-ZLMSITSKSA-N. The full InChI is InChI=1S/C49H64FN7O3/c1-7-10-12-19-49(6,18-11-8-2)30-60-48-54-42-28-38(37-27-35(58)25-33-16-17-40(50)36(9-3)43(33)37)45-39(24-31(4)32(5)53-45)44(42)46(55-48)57-23-15-20-52-34(29-57)26-41(51)47(59)56-21-13-14-22-56/h16-17,24-28,31-32,58H,7-15,18-23,29-30,51H2,1-6H3/b41-26-.
What are the key properties of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 818.09 g/mol, XLogP of 8.57, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 172596096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).