tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C34H36Cl2FN5O4 — CID 166929117

IUPACtert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2C[C@@H]3[C@H]2CCN3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H36Cl2FN5O4/c1-34(2,3)46-33(44)41-12-10-25-26(41)16-42(25)31-22-15-24(36)28(21-14-20(43)13-18-7-5-9-23(35)27(18)21)29(37)30(22)38-32(39-31)45-17-19-8-6-11-40(19)4/h5,7,9,13-15,19,25-26,43H,6,8,10-12,16-17H2,1-4H3/t19-,25+,26+/m0/s1
InChIKeyKEWODJHHAVHXOC-AFWDCEBSSA-N
MW668.60 g/mol
LogP7.27
Rot. Bonds5

About tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 166929117) has the molecular formula C34H36Cl2FN5O4 and a molecular weight of 668.60 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID166929117
Molecular FormulaC34H36Cl2FN5O4
Molecular Weight668.60 g/mol
Exact Mass667.21
IUPAC Nametert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2C[C@@H]3[C@H]2CCN3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C34H36Cl2FN5O4/c1-34(2,3)46-33(44)41-12-10-25-26(41)16-42(25)31-22-15-24(36)28(21-14-20(43)13-18-7-5-9-23(35)27(18)21)29(37)30(22)38-32(39-31)45-17-19-8-6-11-40(19)4/h5,7,9,13-15,19,25-26,43H,6,8,10-12,16-17H2,1-4H3/t19-,25+,26+/m0/s1
InChIKeyKEWODJHHAVHXOC-AFWDCEBSSA-N
XLogP7.27
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 166929326
4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 171102292
1-[(1R)-6-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167139638
2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone
CID 164903763
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 174223228
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 154990628
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one
CID 164879123
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878936
tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 165123692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 166929117) is tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CN1CCC[C@H]1COc1nc(N2C[C@@H]3[C@H]2CCN3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KEWODJHHAVHXOC-AFWDCEBSSA-N. The full InChI is InChI=1S/C34H36Cl2FN5O4/c1-34(2,3)46-33(44)41-12-10-25-26(41)16-42(25)31-22-15-24(36)28(21-14-20(43)13-18-7-5-9-23(35)27(18)21)29(37)30(22)38-32(39-31)45-17-19-8-6-11-40(19)4/h5,7,9,13-15,19,25-26,43H,6,8,10-12,16-17H2,1-4H3/t19-,25+,26+/m0/s1.
What are the key properties of tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 668.60 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 166929117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).