(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C20H23F2N3O3 — CID 136816716

IUPAC(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F
InChIInChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26)/t13-,14+/m0/s1
InChIKeyLDAGHZXEMALIOE-UONOGXRCSA-N
MW391.42 g/mol
LogP2.82
Rot. Bonds5

About (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136816716) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136816716
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F
InChIInChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26)/t13-,14+/m0/s1
InChIKeyLDAGHZXEMALIOE-UONOGXRCSA-N
XLogP2.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

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CID 136059122
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylpropanamide
CID 136196901
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CID 136665466
3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 162571023
4-(3,4-dimethoxyphenyl)-N,N-diethyl-3-methyl-2-(trifluoromethyl)-4H-pyrimidine-5-carboxamide
CID 169948831
[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8364736
[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8558749
2-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8558750
[4-(Difluoromethoxy)-3-methoxyphenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone
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12-[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
CID 46967710
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CID 50971641

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136816716) is (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is COc1cc(CN2[C@@H]3CC[C@H]2Cc2c(nc(C)[nH]c2=O)C3)ccc1OC(F)F.
What is the InChIKey of (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is LDAGHZXEMALIOE-UONOGXRCSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-11-23-16-9-14-5-4-13(8-15(16)19(26)24-11)25(14)10-12-3-6-17(28-20(21)22)18(7-12)27-2/h3,6-7,13-14,20H,4-5,8-10H2,1-2H3,(H,23,24,26)/t13-,14+/m0/s1.
What are the key properties of (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 391.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).