(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C25H29F2N3O5 — CID 70877523

IUPAC(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)N(C)Cc3ccc(F)cc3F)c1=O)CC1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C25H29F2N3O5/c1-4-5-9-35-23-21-25(33)30-15(2)8-10-34-20(30)14-29(21)13-18(22(23)31)24(32)28(3)12-16-6-7-17(26)11-19(16)27/h6-7,11,13,15,20H,4-5,8-10,12,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyJPJDBBJOXSJTQN-IWPPFLRJSA-N
MW489.52 g/mol
LogP3.17
Rot. Bonds7

About (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 70877523) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID70877523
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Name(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)N(C)Cc3ccc(F)cc3F)c1=O)CC1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C25H29F2N3O5/c1-4-5-9-35-23-21-25(33)30-15(2)8-10-34-20(30)14-29(21)13-18(22(23)31)24(32)28(3)12-16-6-7-17(26)11-19(16)27/h6-7,11,13,15,20H,4-5,8-10,12,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyJPJDBBJOXSJTQN-IWPPFLRJSA-N
XLogP3.17
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 70877523) is (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CCCCOc1c2n(cc(C(=O)N(C)Cc3ccc(F)cc3F)c1=O)CC1OCC[C@@H](C)N1C2=O.
What is the InChIKey of (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is JPJDBBJOXSJTQN-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-4-5-9-35-23-21-25(33)30-15(2)8-10-34-20(30)14-29(21)13-18(22(23)31)24(32)28(3)12-16-6-7-17(26)11-19(16)27/h6-7,11,13,15,20H,4-5,8-10,12,14H2,1-3H3/t15-,20?/m1/s1.
What are the key properties of (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-butoxy-N-[(2,4-difluorophenyl)methyl]-N,7-dimethyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 70877523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).