(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one

C47H59FN8O4 — CID 172596001

IUPAC(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1
InChIInChI=1S/C47H59FN8O4/c1-6-29(4)51-43-35(8-3)41-42(30(5)39(43)36-26-33(57)24-31-12-13-37(48)34(7-2)40(31)36)52-46(60-28-47-14-9-18-56(47)19-10-15-47)53-44(41)55-17-11-16-50-32(27-55)25-38(49)45(58)54-20-22-59-23-21-54/h8,12-13,24-26,29,57H,6-7,9-11,14-23,27-28,49H2,1-5H3/b35-8-,38-25-,51-43+
InChIKeyZMFZOVUZVVSJFX-YSYDRQJDSA-N
MW819.04 g/mol
LogP6.98
Rot. Bonds10

About (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one

(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 172596001) has the molecular formula C47H59FN8O4 and a molecular weight of 819.04 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID172596001
Molecular FormulaC47H59FN8O4
Molecular Weight819.04 g/mol
Exact Mass818.46
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1
InChIInChI=1S/C47H59FN8O4/c1-6-29(4)51-43-35(8-3)41-42(30(5)39(43)36-26-33(57)24-31-12-13-37(48)34(7-2)40(31)36)52-46(60-28-47-14-9-18-56(47)19-10-15-47)53-44(41)55-17-11-16-50-32(27-55)25-38(49)45(58)54-20-22-59-23-21-54/h8,12-13,24-26,29,57H,6-7,9-11,14-23,27-28,49H2,1-5H3/b35-8-,38-25-,51-43+
InChIKeyZMFZOVUZVVSJFX-YSYDRQJDSA-N
XLogP6.98
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

KRAS inhibitor-21
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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
2-[(2S)-4-[6-(3-hydroxynaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 172455726
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
US20250019387, Example 158
CID 168260839
US20250019387, Table 1a.122
CID 168260961
US20250019387, Example 240
CID 168261050
US20250019387, Example 109
CID 168261402
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
CID 171767069
US20240294551, Example 9
CID 172142675

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 172596001) is (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one is C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is ZMFZOVUZVVSJFX-YSYDRQJDSA-N. The full InChI is InChI=1S/C47H59FN8O4/c1-6-29(4)51-43-35(8-3)41-42(30(5)39(43)36-26-33(57)24-31-12-13-37(48)34(7-2)40(31)36)52-46(60-28-47-14-9-18-56(47)19-10-15-47)53-44(41)55-17-11-16-50-32(27-55)25-38(49)45(58)54-20-22-59-23-21-54/h8,12-13,24-26,29,57H,6-7,9-11,14-23,27-28,49H2,1-5H3/b35-8-,38-25-,51-43+.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
(Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 819.04 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 172596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).