methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate

C32H27BrClFN4O3 — CID 129270972

IUPACmethyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@@]1(Cc3ccc(Cl)cc3NC1=O)N2CC1CC1
InChIInChI=1S/C32H27BrClFN4O3/c1-42-30(40)17-8-10-24-23(11-17)36-29-26-25(15-38(24)29)39(14-16-5-6-16)32(27(26)20-3-2-4-21(33)28(20)35)13-18-7-9-19(34)12-22(18)37-31(32)41/h2-4,7-12,16,25-27H,5-6,13-15H2,1H3,(H,37,41)/t25-,26+,27-,32+/m0/s1
InChIKeyOREZIKMLAWUNHS-ACIRYHQQSA-N
MW649.95 g/mol
LogP6.29
Rot. Bonds4

About methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate

methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate (PubChem CID 129270972) has the molecular formula C32H27BrClFN4O3 and a molecular weight of 649.95 g/mol. Its IUPAC name is methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
PubChem CID129270972
Molecular FormulaC32H27BrClFN4O3
Molecular Weight649.95 g/mol
Exact Mass648.09
IUPAC Namemethyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@@]1(Cc3ccc(Cl)cc3NC1=O)N2CC1CC1
InChIInChI=1S/C32H27BrClFN4O3/c1-42-30(40)17-8-10-24-23(11-17)36-29-26-25(15-38(24)29)39(14-16-5-6-16)32(27(26)20-3-2-4-21(33)28(20)35)13-18-7-9-19(34)12-22(18)37-31(32)41/h2-4,7-12,16,25-27H,5-6,13-15H2,1H3,(H,37,41)/t25-,26+,27-,32+/m0/s1
InChIKeyOREZIKMLAWUNHS-ACIRYHQQSA-N
XLogP6.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.95
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate with MolForge

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Related Compounds

ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129271311
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774
methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-formyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylate
CID 129264192
methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129271255
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-N-hydroxy-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide
CID 129271354
methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
CID 144988520
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide;methane
CID 157416567
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-(2-hydroxyethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxamide
CID 129028478
ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate
CID 146426402
(10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid
CID 129029123
(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione
CID 146426291
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361

Frequently Asked Questions

What is the IUPAC name of methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?
The IUPAC name of methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate (CID 129270972) is methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate.
What is the SMILES notation for methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?
The canonical SMILES for methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate is COC(=O)c1ccc2c(c1)nc1n2C[C@H]2[C@@H]1[C@H](c1cccc(Br)c1F)[C@@]1(Cc3ccc(Cl)cc3NC1=O)N2CC1CC1.
What is the InChIKey of methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?
The InChIKey is OREZIKMLAWUNHS-ACIRYHQQSA-N. The full InChI is InChI=1S/C32H27BrClFN4O3/c1-42-30(40)17-8-10-24-23(11-17)36-29-26-25(15-38(24)29)39(14-16-5-6-16)32(27(26)20-3-2-4-21(33)28(20)35)13-18-7-9-19(34)12-22(18)37-31(32)41/h2-4,7-12,16,25-27H,5-6,13-15H2,1H3,(H,37,41)/t25-,26+,27-,32+/m0/s1.
What are the key properties of methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate?
methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate has a molecular weight of 649.95 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate is sourced from PubChem (CID 129270972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).