N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

C31H30F4N4O7 — CID 73426470

IUPACN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1NC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C31H30F4N4O7/c1-14-25(41)19(13-18-22(32)23(33)27(35)39-26(18)34)37-30(44)24(38-28(42)17-10-6-7-11-20(17)40)15(2)36-29(43)21(46-31(14)45)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,24-25,40-41H,12-13H2,1-2H3,(H,36,43)(H,37,44)(H,38,42)/t14-,15-,19+,21?,24+,25+/m1/s1
InChIKeyFJBZFDDBWAXDAI-BQXHIPEESA-N
MW646.59 g/mol
LogP1.84
Rot. Bonds6

About N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 73426470) has the molecular formula C31H30F4N4O7 and a molecular weight of 646.59 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID73426470
Molecular FormulaC31H30F4N4O7
Molecular Weight646.59 g/mol
Exact Mass646.21
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1NC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C31H30F4N4O7/c1-14-25(41)19(13-18-22(32)23(33)27(35)39-26(18)34)37-30(44)24(38-28(42)17-10-6-7-11-20(17)40)15(2)36-29(43)21(46-31(14)45)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,24-25,40-41H,12-13H2,1-2H3,(H,36,43)(H,37,44)(H,38,42)/t14-,15-,19+,21?,24+,25+/m1/s1
InChIKeyFJBZFDDBWAXDAI-BQXHIPEESA-N
XLogP1.84
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.59
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (CID 73426470) is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is C[C@H]1NC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is FJBZFDDBWAXDAI-BQXHIPEESA-N. The full InChI is InChI=1S/C31H30F4N4O7/c1-14-25(41)19(13-18-22(32)23(33)27(35)39-26(18)34)37-30(44)24(38-28(42)17-10-6-7-11-20(17)40)15(2)36-29(43)21(46-31(14)45)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,24-25,40-41H,12-13H2,1-2H3,(H,36,43)(H,37,44)(H,38,42)/t14-,15-,19+,21?,24+,25+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 646.59 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 73426470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).