(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C32H34FN5O6S — CID 156585660

IUPAC(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCCN(S(=O)(=O)c1ccccc1F)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C32H34FN5O6S/c1-43-27-13-12-24-21-28(27)44-19-7-16-38(45(41,42)29-11-6-5-10-25(29)33)22-30(39)36-26(20-23-8-3-2-4-9-23)32(40)35-15-18-37-17-14-34-31(24)37/h2-6,8-14,17,21,26H,7,15-16,18-20,22H2,1H3,(H,35,40)(H,36,39)/t26-/m0/s1
InChIKeyBLCHOZLCGXPROP-SANMLTNESA-N
MW635.72 g/mol
LogP3.01
Rot. Bonds5

About (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 156585660) has the molecular formula C32H34FN5O6S and a molecular weight of 635.72 g/mol. Its IUPAC name is (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

Compound Name(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
PubChem CID156585660
Molecular FormulaC32H34FN5O6S
Molecular Weight635.72 g/mol
Exact Mass635.22
IUPAC Name(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCCN(S(=O)(=O)c1ccccc1F)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C32H34FN5O6S/c1-43-27-13-12-24-21-28(27)44-19-7-16-38(45(41,42)29-11-6-5-10-25(29)33)22-30(39)36-26(20-23-8-3-2-4-9-23)32(40)35-15-18-37-17-14-34-31(24)37/h2-6,8-14,17,21,26H,7,15-16,18-20,22H2,1H3,(H,35,40)(H,36,39)/t26-/m0/s1
InChIKeyBLCHOZLCGXPROP-SANMLTNESA-N
XLogP3.01
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione with MolForge

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Related Compounds

(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
(11S)-11-benzyl-21-methoxy-15-[(8-methoxy-2H-chromen-3-yl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585692
(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011410
(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
CID 138807200
(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584835
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
(11R)-15-[(2R)-2-hydroxypropanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 137343321
(11R)-15-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584247
(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 137341610

Frequently Asked Questions

What is the IUPAC name of (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The IUPAC name of (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 156585660) is (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.
What is the SMILES notation for (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The canonical SMILES for (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is COc1ccc2cc1OCCCN(S(=O)(=O)c1ccccc1F)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The InChIKey is BLCHOZLCGXPROP-SANMLTNESA-N. The full InChI is InChI=1S/C32H34FN5O6S/c1-43-27-13-12-24-21-28(27)44-19-7-16-38(45(41,42)29-11-6-5-10-25(29)33)22-30(39)36-26(20-23-8-3-2-4-9-23)32(40)35-15-18-37-17-14-34-31(24)37/h2-6,8-14,17,21,26H,7,15-16,18-20,22H2,1H3,(H,35,40)(H,36,39)/t26-/m0/s1.
What are the key properties of (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 635.72 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 156585660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).