(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide

C43H50F2N8O3 — CID 172595986

IUPAC(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(N)=C/C1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(CC)c45)c4c(c23)=CC(C)C(C)N=4)C1
InChIInChI=1S/C43H50F2N8O3/c1-5-29-32(44)11-10-26-19-28(54)21-30(34(26)29)35-37(45)39-36(31-18-24(3)25(4)49-38(31)35)40(51-42(50-39)56-23-43-12-7-16-53(43)17-8-13-43)52-15-9-14-48-27(22-52)20-33(46)41(55)47-6-2/h10-11,18-21,24-25,54H,5-9,12-17,22-23,46H2,1-4H3,(H,47,55)/b33-20-
InChIKeySJLBJSUKEFGEPD-UCMJSZAQSA-N
MW764.92 g/mol
LogP5.07
Rot. Bonds9

About (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide

(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide (PubChem CID 172595986) has the molecular formula C43H50F2N8O3 and a molecular weight of 764.92 g/mol. Its IUPAC name is (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
PubChem CID172595986
Molecular FormulaC43H50F2N8O3
Molecular Weight764.92 g/mol
Exact Mass764.40
IUPAC Name(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
SMILESCCNC(=O)/C(N)=C/C1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(CC)c45)c4c(c23)=CC(C)C(C)N=4)C1
InChIInChI=1S/C43H50F2N8O3/c1-5-29-32(44)11-10-26-19-28(54)21-30(34(26)29)35-37(45)39-36(31-18-24(3)25(4)49-38(31)35)40(51-42(50-39)56-23-43-12-7-16-53(43)17-8-13-43)52-15-9-14-48-27(22-52)20-33(46)41(55)47-6-2/h10-11,18-21,24-25,54H,5-9,12-17,22-23,46H2,1-4H3,(H,47,55)/b33-20-
InChIKeySJLBJSUKEFGEPD-UCMJSZAQSA-N
XLogP5.07
TPSA141.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide with MolForge

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Related Compounds

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US20230339981, Example 128
CID 169315568
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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 168297877
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
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US20250019387, Example 158
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US20250019387, Table 1a.122
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4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683503
1-[(2R)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide (CID 172595986) is (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide is CCNC(=O)/C(N)=C/C1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(CC)c45)c4c(c23)=CC(C)C(C)N=4)C1.
What is the InChIKey of (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The InChIKey is SJLBJSUKEFGEPD-UCMJSZAQSA-N. The full InChI is InChI=1S/C43H50F2N8O3/c1-5-29-32(44)11-10-26-19-28(54)21-30(34(26)29)35-37(45)39-36(31-18-24(3)25(4)49-38(31)35)40(51-42(50-39)56-23-43-12-7-16-53(43)17-8-13-43)52-15-9-14-48-27(22-52)20-33(46)41(55)47-6-2/h10-11,18-21,24-25,54H,5-9,12-17,22-23,46H2,1-4H3,(H,47,55)/b33-20-.
What are the key properties of (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
(Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide has a molecular weight of 764.92 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N-ethyl-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide is sourced from PubChem (CID 172595986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).