(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide

C21H21F2N5O3 — CID 175763000

IUPAC(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
SMILESN/C(=N\Cc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C21H21F2N5O3/c22-12-4-3-11(15(23)6-12)7-25-20(24)14-9-26-10-16-27-5-1-2-13(27)8-28(16)21(31)17(26)19(30)18(14)29/h3-4,6,9,13,16,30H,1-2,5,7-8,10H2,(H2,24,25)/t13-,16+/m1/s1
InChIKeySXNVXIDLSBEYKQ-CJNGLKHVSA-N
MW429.43 g/mol
LogP1.00
Rot. Bonds3

About (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide

(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide (PubChem CID 175763000) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide.

Molecular Properties

Compound Name(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
PubChem CID175763000
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
SMILESN/C(=N\Cc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C21H21F2N5O3/c22-12-4-3-11(15(23)6-12)7-25-20(24)14-9-26-10-16-27-5-1-2-13(27)8-28(16)21(31)17(26)19(30)18(14)29/h3-4,6,9,13,16,30H,1-2,5,7-8,10H2,(H2,24,25)/t13-,16+/m1/s1
InChIKeySXNVXIDLSBEYKQ-CJNGLKHVSA-N
XLogP1.00
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(10S,15R)-6-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 130255821
(10S,15S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 148738762
(1R,7R)-15-[3-(2,4-difluorophenyl)propanoyl]-13-hydroxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-11,14-dione
CID 148787669
(7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione;(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 161469360
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-oxopropyl carbonate
CID 58277232
[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate
CID 75577427
(5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide
CID 172771286
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(10S,15R)-6-[3-(4-fluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 159427232
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide?
The IUPAC name of (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide (CID 175763000) is (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide.
What is the SMILES notation for (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide?
The canonical SMILES for (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide is N/C(=N\Cc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]3CCCN3[C@@H]1C2.
What is the InChIKey of (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide?
The InChIKey is SXNVXIDLSBEYKQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c22-12-4-3-11(15(23)6-12)7-25-20(24)14-9-26-10-16-27-5-1-2-13(27)8-28(16)21(31)17(26)19(30)18(14)29/h3-4,6,9,13,16,30H,1-2,5,7-8,10H2,(H2,24,25)/t13-,16+/m1/s1.
What are the key properties of (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide?
(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide has a molecular weight of 429.43 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide is sourced from PubChem (CID 175763000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).