benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride

C30H34ClFN4O5 — CID 131729490

IUPACbenzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2.Cl
InChIInChI=1S/C30H33FN4O5.ClH/c1-29(2)20-13-14-30(29,3)24(34-28(39)40-17-19-7-5-4-6-8-19)25-33-22(23(36)27(38)35(25)16-20)26(37)32-15-18-9-11-21(31)12-10-18;/h4-12,20,24,36H,13-17H2,1-3H3,(H,32,37)(H,34,39);1H/t20-,24+,30+;/m1./s1
InChIKeyPXCTUPTUNQDBPR-GQIODDMUSA-N
MW585.08 g/mol
LogP4.86
Rot. Bonds6

About benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride

benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride (PubChem CID 131729490) has the molecular formula C30H34ClFN4O5 and a molecular weight of 585.08 g/mol. Its IUPAC name is benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride
PubChem CID131729490
Molecular FormulaC30H34ClFN4O5
Molecular Weight585.08 g/mol
Exact Mass584.22
IUPAC Namebenzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2.Cl
InChIInChI=1S/C30H33FN4O5.ClH/c1-29(2)20-13-14-30(29,3)24(34-28(39)40-17-19-7-5-4-6-8-19)25-33-22(23(36)27(38)35(25)16-20)26(37)32-15-18-9-11-21(31)12-10-18;/h4-12,20,24,36H,13-17H2,1-3H3,(H,32,37)(H,34,39);1H/t20-,24+,30+;/m1./s1
InChIKeyPXCTUPTUNQDBPR-GQIODDMUSA-N
XLogP4.86
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride with MolForge

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Related Compounds

benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate
CID 71589540
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290
tert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
CID 123415636
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680810
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54684170
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
CID 54677543
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-3-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677635

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride (CID 131729490) is benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2.Cl.
What is the InChIKey of benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride?
The InChIKey is PXCTUPTUNQDBPR-GQIODDMUSA-N. The full InChI is InChI=1S/C30H33FN4O5.ClH/c1-29(2)20-13-14-30(29,3)24(34-28(39)40-17-19-7-5-4-6-8-19)25-33-22(23(36)27(38)35(25)16-20)26(37)32-15-18-9-11-21(31)12-10-18;/h4-12,20,24,36H,13-17H2,1-3H3,(H,32,37)(H,34,39);1H/t20-,24+,30+;/m1./s1.
What are the key properties of benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride?
benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride has a molecular weight of 585.08 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride is sourced from PubChem (CID 131729490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).