(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane

C36H36Cl2FN5O3 — CID 158674381

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
SMILESC.O=C(c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1)N1CCOCC1
InChIInChI=1S/C35H32Cl2FN5O3.CH4/c36-21-7-8-23-25(17-21)40-34(45)35(23)30(22-2-1-3-24(37)31(22)38)29-28(43(35)18-19-4-5-19)10-11-42-27-9-6-20(16-26(27)39-32(29)42)33(44)41-12-14-46-15-13-41;/h1-3,6-9,16-17,19,28-30H,4-5,10-15,18H2,(H,40,45);1H4/t28-,29+,30-,35+;/m0./s1
InChIKeyIEIILMVYCHVTTA-RXSUZFJPSA-N
MW676.62 g/mol
LogP6.80
Rot. Bonds4

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane (PubChem CID 158674381) has the molecular formula C36H36Cl2FN5O3 and a molecular weight of 676.62 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
PubChem CID158674381
Molecular FormulaC36H36Cl2FN5O3
Molecular Weight676.62 g/mol
Exact Mass675.22
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
SMILESC.O=C(c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1)N1CCOCC1
InChIInChI=1S/C35H32Cl2FN5O3.CH4/c36-21-7-8-23-25(17-21)40-34(45)35(23)30(22-2-1-3-24(37)31(22)38)29-28(43(35)18-19-4-5-19)10-11-42-27-9-6-20(16-26(27)39-32(29)42)33(44)41-12-14-46-15-13-41;/h1-3,6-9,16-17,19,28-30H,4-5,10-15,18H2,(H,40,45);1H4/t28-,29+,30-,35+;/m0./s1
InChIKeyIEIILMVYCHVTTA-RXSUZFJPSA-N
XLogP6.80
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane with MolForge

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Related Compounds

(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
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-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'-yl]cyclopropane-1-carboxylic acid
CID 129028611
(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
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-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]-12'-carboxylic acid;methane
CID 159085068
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12',14'-dimethyl-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 161433488
CID 158798647
CID 158798647
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
N-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(1-cyclopropylethyl)-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'-yl]acetamide
CID 155759697
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane?
The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane (CID 158674381) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane.
What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane?
The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane is C.O=C(c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1)N1CCOCC1.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane?
The InChIKey is IEIILMVYCHVTTA-RXSUZFJPSA-N. The full InChI is InChI=1S/C35H32Cl2FN5O3.CH4/c36-21-7-8-23-25(17-21)40-34(45)35(23)30(22-2-1-3-24(37)31(22)38)29-28(43(35)18-19-4-5-19)10-11-42-27-9-6-20(16-26(27)39-32(29)42)33(44)41-12-14-46-15-13-41;/h1-3,6-9,16-17,19,28-30H,4-5,10-15,18H2,(H,40,45);1H4/t28-,29+,30-,35+;/m0./s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane?
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane has a molecular weight of 676.62 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane is sourced from PubChem (CID 158674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).