N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide

C48H44Cl4F2N8O8 — CID 123792155

IUPACN-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide
SMILESC=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC=CC(=O)NC4CCOCC4Nc4ncc5cc(-c6c(Cl)c(OC)cc(OC)c6Cl)c(F)cc5n4)c3Cl)cc(F)c2n1
InChIInChI=1S/C48H44Cl4F2N8O8/c1-5-38(63)57-29-8-11-68-21-32(29)61-48-56-20-25-13-23(15-28(54)46(25)62-48)40-42(49)36(67-4)18-37(45(40)52)70-10-6-7-39(64)58-30-9-12-69-22-33(30)60-47-55-19-24-14-26(27(53)16-31(24)59-47)41-43(50)34(65-2)17-35(66-3)44(41)51/h5-7,13-20,29-30,32-33H,1,8-12,21-22H2,2-4H3,(H,57,63)(H,58,64)(H,55,59,60)(H,56,61,62)
InChIKeyCMFWVTALPKDESR-UHFFFAOYSA-N
MW1040.74 g/mol
LogP9.02
Rot. Bonds16

About N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide

N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide (PubChem CID 123792155) has the molecular formula C48H44Cl4F2N8O8 and a molecular weight of 1040.74 g/mol. Its IUPAC name is N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide
PubChem CID123792155
Molecular FormulaC48H44Cl4F2N8O8
Molecular Weight1040.74 g/mol
Exact Mass1038.20
IUPAC NameN-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide
SMILESC=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC=CC(=O)NC4CCOCC4Nc4ncc5cc(-c6c(Cl)c(OC)cc(OC)c6Cl)c(F)cc5n4)c3Cl)cc(F)c2n1
InChIInChI=1S/C48H44Cl4F2N8O8/c1-5-38(63)57-29-8-11-68-21-32(29)61-48-56-20-25-13-23(15-28(54)46(25)62-48)40-42(49)36(67-4)18-37(45(40)52)70-10-6-7-39(64)58-30-9-12-69-22-33(30)60-47-55-19-24-14-26(27(53)16-31(24)59-47)41-43(50)34(65-2)17-35(66-3)44(41)51/h5-7,13-20,29-30,32-33H,1,8-12,21-22H2,2-4H3,(H,57,63)(H,58,64)(H,55,59,60)(H,56,61,62)
InChIKeyCMFWVTALPKDESR-UHFFFAOYSA-N
XLogP9.02
TPSA189.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.74
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide?
The IUPAC name of N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide (CID 123792155) is N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide.
What is the SMILES notation for N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide?
The canonical SMILES for N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide is C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC=CC(=O)NC4CCOCC4Nc4ncc5cc(-c6c(Cl)c(OC)cc(OC)c6Cl)c(F)cc5n4)c3Cl)cc(F)c2n1.
What is the InChIKey of N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide?
The InChIKey is CMFWVTALPKDESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl4F2N8O8/c1-5-38(63)57-29-8-11-68-21-32(29)61-48-56-20-25-13-23(15-28(54)46(25)62-48)40-42(49)36(67-4)18-37(45(40)52)70-10-6-7-39(64)58-30-9-12-69-22-33(30)60-47-55-19-24-14-26(27(53)16-31(24)59-47)41-43(50)34(65-2)17-35(66-3)44(41)51/h5-7,13-20,29-30,32-33H,1,8-12,21-22H2,2-4H3,(H,57,63)(H,58,64)(H,55,59,60)(H,56,61,62).
What are the key properties of N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide?
N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide has a molecular weight of 1040.74 g/mol, XLogP of 9.02, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide is sourced from PubChem (CID 123792155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).