(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H25BrF2N6O3 — CID 146657440

IUPAC(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)OC(CN(C)C)C3
InChIInChI=1S/C21H25BrF2N6O3/c1-11-5-17-13(10-29(11)21(32)25-18-6-14(22)15(23)7-16(18)24)19-20(31)28(4)33-12(8-27(2)3)9-30(19)26-17/h6-7,11-12H,5,8-10H2,1-4H3,(H,25,32)/t11-,12?/m1/s1
InChIKeyPWMMOQGWSCVXHV-JHJMLUEUSA-N
MW527.37 g/mol
LogP2.85
Rot. Bonds3

About (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 146657440) has the molecular formula C21H25BrF2N6O3 and a molecular weight of 527.37 g/mol. Its IUPAC name is (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID146657440
Molecular FormulaC21H25BrF2N6O3
Molecular Weight527.37 g/mol
Exact Mass526.11
IUPAC Name(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)OC(CN(C)C)C3
InChIInChI=1S/C21H25BrF2N6O3/c1-11-5-17-13(10-29(11)21(32)25-18-6-14(22)15(23)7-16(18)24)19-20(31)28(4)33-12(8-27(2)3)9-30(19)26-17/h6-7,11-12H,5,8-10H2,1-4H3,(H,25,32)/t11-,12?/m1/s1
InChIKeyPWMMOQGWSCVXHV-JHJMLUEUSA-N
XLogP2.85
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 146657440) is (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)OC(CN(C)C)C3.
What is the InChIKey of (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is PWMMOQGWSCVXHV-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H25BrF2N6O3/c1-11-5-17-13(10-29(11)21(32)25-18-6-14(22)15(23)7-16(18)24)19-20(31)28(4)33-12(8-27(2)3)9-30(19)26-17/h6-7,11-12H,5,8-10H2,1-4H3,(H,25,32)/t11-,12?/m1/s1.
What are the key properties of (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 527.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 146657440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).