(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

About (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 169314729) has the molecular formula C30H29BrF3N3O5 and a molecular weight of 648.48 g/mol. Its IUPAC name is (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name	(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID	169314729
Molecular Formula	C30H29BrF3N3O5
Molecular Weight	648.48 g/mol
Exact Mass	647.12
IUPAC Name	(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILES	C[C@H]1CC[C@@](O)(CCBr)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChI	InChI=1S/C30H29BrF3N3O5/c1-17-7-8-30(41,9-10-31)24-15-36(17)29(40)25-27(42-16-18-5-3-2-4-6-18)26(38)21(14-37(24)25)28(39)35-13-20-22(33)11-19(32)12-23(20)34/h2-6,11-12,14,17,24,41H,7-10,13,15-16H2,1H3,(H,35,39)/t17-,24+,30+/m0/s1
InChIKey	UBBXKMSRHXMYBM-ZYABWWMVSA-N
XLogP	4.47
TPSA	100.87 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 169314729) is (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@H]1CC[C@@](O)(CCBr)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.

What is the InChIKey of (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is UBBXKMSRHXMYBM-ZYABWWMVSA-N. The full InChI is InChI=1S/C30H29BrF3N3O5/c1-17-7-8-30(41,9-10-31)24-15-36(17)29(40)25-27(42-16-18-5-3-2-4-6-18)26(38)21(14-37(24)25)28(39)35-13-20-22(33)11-19(32)12-23(20)34/h2-6,11-12,14,17,24,41H,7-10,13,15-16H2,1H3,(H,35,39)/t17-,24+,30+/m0/s1.

What are the key properties of (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 648.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 169314729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).