14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide

About 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide

14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide (PubChem CID 123742686) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name	14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
PubChem CID	123742686
Molecular Formula	C30H26F3N3O4
Molecular Weight	549.55 g/mol
Exact Mass	549.19
IUPAC Name	14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
SMILES	CC1C2C3CC(C12)N1C(=O)c2c(OCc4ccccc4)c(=O)c(C(=O)NCc4cc(F)c(F)cc4F)cn2CC31
InChI	InChI=1S/C30H26F3N3O4/c1-14-24-17-8-22(25(14)24)36-23(17)12-35-11-18(29(38)34-10-16-7-20(32)21(33)9-19(16)31)27(37)28(26(35)30(36)39)40-13-15-5-3-2-4-6-15/h2-7,9,11,14,17,22-25H,8,10,12-13H2,1H3,(H,34,38)
InChIKey	QTNRNCYJSGHKNY-UHFFFAOYSA-N
XLogP	3.88
TPSA	80.64 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide?

The IUPAC name of 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide (CID 123742686) is 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide?

The canonical SMILES for 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide is CC1C2C3CC(C12)N1C(=O)c2c(OCc4ccccc4)c(=O)c(C(=O)NCc4cc(F)c(F)cc4F)cn2CC31.

What is the InChIKey of 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide?

The InChIKey is QTNRNCYJSGHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-14-24-17-8-22(25(14)24)36-23(17)12-35-11-18(29(38)34-10-16-7-20(32)21(33)9-19(16)31)27(37)28(26(35)30(36)39)40-13-15-5-3-2-4-6-15/h2-7,9,11,14,17,22-25H,8,10,12-13H2,1H3,(H,34,38).

What are the key properties of 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide?

14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 123742686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).