8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C22H21ClFN5O2S — CID 118485626

IUPAC8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESO=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOC1)C3
InChIInChI=1S/C22H21ClFN5O2S/c23-15-2-1-14(17(24)7-15)9-28-21-19(20-25-12-26-29(20)22(28)30)16-3-5-27(10-18(16)32-21)8-13-4-6-31-11-13/h1-2,7,12-13H,3-6,8-11H2
InChIKeyIBDFVRQSPKTKHQ-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.34
Rot. Bonds4

About 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 118485626) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID118485626
Molecular FormulaC22H21ClFN5O2S
Molecular Weight473.96 g/mol
Exact Mass473.11
IUPAC Name8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESO=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOC1)C3
InChIInChI=1S/C22H21ClFN5O2S/c23-15-2-1-14(17(24)7-15)9-28-21-19(20-25-12-26-29(20)22(28)30)16-3-5-27(10-18(16)32-21)8-13-4-6-31-11-13/h1-2,7,12-13H,3-6,8-11H2
InChIKeyIBDFVRQSPKTKHQ-UHFFFAOYSA-N
XLogP3.34
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485654
CID 159264931
CID 159264931
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
1-(oxolan-3-ylmethyl)pyrrolidin-3-one
CID 62823822
1-(4-chloro-2-fluorophenyl)-3-(oxolan-3-yl)propan-2-amine
CID 114856901
3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
CID 106468971
9-[(2-chloro-4-fluorophenyl)methyl]-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989125
2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 140574388
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
4-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylmorpholine
CID 131930506
2-[[7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxymethyl]-1,3-thiazole
CID 131658569
N-[[7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,2-oxazole-5-carboxamide
CID 118742099

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 118485626) is 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOC1)C3.
What is the InChIKey of 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is IBDFVRQSPKTKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c23-15-2-1-14(17(24)7-15)9-28-21-19(20-25-12-26-29(20)22(28)30)16-3-5-27(10-18(16)32-21)8-13-4-6-31-11-13/h1-2,7,12-13H,3-6,8-11H2.
What are the key properties of 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 473.96 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 118485626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).