(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one

C17H17ClN4O2 — CID 176880286

IUPAC(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
SMILESC[C@@]12C[C@@H](OCc3ccccc3)CN1c1cc(Cl)nnc1NC2=O
InChIInChI=1S/C17H17ClN4O2/c1-17-8-12(24-10-11-5-3-2-4-6-11)9-22(17)13-7-14(18)20-21-15(13)19-16(17)23/h2-7,12H,8-10H2,1H3,(H,19,21,23)/t12-,17+/m1/s1
InChIKeyQTPDEBBRIFYYNV-PXAZEXFGSA-N
MW344.80 g/mol
LogP2.64
Rot. Bonds3

About (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one

(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one (PubChem CID 176880286) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one.

Molecular Properties

Compound Name(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
PubChem CID176880286
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
SMILESC[C@@]12C[C@@H](OCc3ccccc3)CN1c1cc(Cl)nnc1NC2=O
InChIInChI=1S/C17H17ClN4O2/c1-17-8-12(24-10-11-5-3-2-4-6-11)9-22(17)13-7-14(18)20-21-15(13)19-16(17)23/h2-7,12H,8-10H2,1H3,(H,19,21,23)/t12-,17+/m1/s1
InChIKeyQTPDEBBRIFYYNV-PXAZEXFGSA-N
XLogP2.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one with MolForge

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Related Compounds

tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098175
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
3-phenylmethoxy-1-(2,4,5-trimethylphenyl)sulfonylazetidine
CID 53089757
1-methoxy-3-phenylmethoxycyclobutan-1-amine
CID 174783197
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 70052326
1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 58601841
(4S,5R)-5-benzyl-1-methyl-4-phenylmethoxypyrrolidin-2-one
CID 11087728
2,2,6,6-tetramethyl-4-phenylmethoxy-1-[10-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)oxydecoxy]piperidine
CID 15170011

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The IUPAC name of (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one (CID 176880286) is (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one.
What is the SMILES notation for (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The canonical SMILES for (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one is C[C@@]12C[C@@H](OCc3ccccc3)CN1c1cc(Cl)nnc1NC2=O.
What is the InChIKey of (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The InChIKey is QTPDEBBRIFYYNV-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-17-8-12(24-10-11-5-3-2-4-6-11)9-22(17)13-7-14(18)20-21-15(13)19-16(17)23/h2-7,12H,8-10H2,1H3,(H,19,21,23)/t12-,17+/m1/s1.
What are the key properties of (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
(4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one has a molecular weight of 344.80 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one is sourced from PubChem (CID 176880286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).