[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid

C29H30F2N4O5 — CID 68934104

IUPAC[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1(Cc2ccc(F)cc2)CC2CN(Cc3ccc(F)cc3)C(=O)c3c(O)c(=O)nc1n32)C(=O)O
InChIInChI=1S/C29H30F2N4O5/c1-28(2,3)34(27(39)40)16-29(12-17-4-8-19(30)9-5-17)13-21-15-33(14-18-6-10-20(31)11-7-18)25(38)22-23(36)24(37)32-26(29)35(21)22/h4-11,21,36H,12-16H2,1-3H3,(H,39,40)
InChIKeyUYQODTQZCDOJHA-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.09
Rot. Bonds6

About [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid

[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid (PubChem CID 68934104) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid
PubChem CID68934104
Molecular FormulaC29H30F2N4O5
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1(Cc2ccc(F)cc2)CC2CN(Cc3ccc(F)cc3)C(=O)c3c(O)c(=O)nc1n32)C(=O)O
InChIInChI=1S/C29H30F2N4O5/c1-28(2,3)34(27(39)40)16-29(12-17-4-8-19(30)9-5-17)13-21-15-33(14-18-6-10-20(31)11-7-18)25(38)22-23(36)24(37)32-26(29)35(21)22/h4-11,21,36H,12-16H2,1-3H3,(H,39,40)
InChIKeyUYQODTQZCDOJHA-UHFFFAOYSA-N
XLogP4.09
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134568014
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692324
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-[methoxy(methyl)amino]ethyl]-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692278
1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methylsulfanyl-3-propan-2-ylurea
CID 87453209
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(phenylmethoxymethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692320
6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451453
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 70368524
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45491265
methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 54706428
N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylacetamide
CID 54706839
2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid
CID 68963787
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398

Frequently Asked Questions

What is the IUPAC name of [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid?
The IUPAC name of [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid (CID 68934104) is [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid is CC(C)(C)N(CC1(Cc2ccc(F)cc2)CC2CN(Cc3ccc(F)cc3)C(=O)c3c(O)c(=O)nc1n32)C(=O)O.
What is the InChIKey of [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid?
The InChIKey is UYQODTQZCDOJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-28(2,3)34(27(39)40)16-29(12-17-4-8-19(30)9-5-17)13-21-15-33(14-18-6-10-20(31)11-7-18)25(38)22-23(36)24(37)32-26(29)35(21)22/h4-11,21,36H,12-16H2,1-3H3,(H,39,40).
What are the key properties of [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid?
[3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid has a molecular weight of 552.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,10-bis[(4-fluorophenyl)methyl]-7-hydroxy-6,9-dioxo-5,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-yl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 68934104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).