benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C54H44Cl2F2N8O4 — CID 175832663

IUPACbenzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/2C27H22ClFN4O2/c2*28-21-7-4-8-23(24(21)29)32-25-20-11-18(9-10-22(20)30-16-31-25)27-12-19(27)13-33(15-27)26(34)35-14-17-5-2-1-3-6-17/h2*1-11,16,19H,12-15H2,(H,30,31,32)/t19-,27+;/m1./s1
InChIKeyONLLYBUHJLHWGZ-ZLRSFIRASA-N
MW977.90 g/mol
LogP12.15
Rot. Bonds10

About benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175832663) has the molecular formula C54H44Cl2F2N8O4 and a molecular weight of 977.90 g/mol. Its IUPAC name is benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175832663
Molecular FormulaC54H44Cl2F2N8O4
Molecular Weight977.90 g/mol
Exact Mass976.28
IUPAC Namebenzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/2C27H22ClFN4O2/c2*28-21-7-4-8-23(24(21)29)32-25-20-11-18(9-10-22(20)30-16-31-25)27-12-19(27)13-33(15-27)26(34)35-14-17-5-2-1-3-6-17/h2*1-11,16,19H,12-15H2,(H,30,31,32)/t19-,27+;/m1./s1
InChIKeyONLLYBUHJLHWGZ-ZLRSFIRASA-N
XLogP12.15
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.90
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 166539527
1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 166539918
1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
CID 166539227
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
CID 166539807
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 166538617
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175832663) is benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OCc1ccccc1)N1CC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.O=C(OCc1ccccc1)N1C[C@H]2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ONLLYBUHJLHWGZ-ZLRSFIRASA-N. The full InChI is InChI=1S/2C27H22ClFN4O2/c2*28-21-7-4-8-23(24(21)29)32-25-20-11-18(9-10-22(20)30-16-31-25)27-12-19(27)13-33(15-27)26(34)35-14-17-5-2-1-3-6-17/h2*1-11,16,19H,12-15H2,(H,30,31,32)/t19-,27+;/m1./s1.
What are the key properties of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 977.90 g/mol, XLogP of 12.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175832663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).