(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

C27H21FN4O3 — CID 42590506

IUPAC(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@H]2c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C27H21FN4O3/c1-31-26(34)24-19(16-10-12-18(13-11-16)35-15-17-6-2-3-7-20(17)28)14-23(33)30-25(24)32-22-9-5-4-8-21(22)29-27(31)32/h2-13,19H,14-15H2,1H3,(H,30,33)/t19-/m0/s1
InChIKeyNOLQAIAOFHZVHM-IBGZPJMESA-N
MW468.49 g/mol
LogP4.38
Rot. Bonds4

About (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (PubChem CID 42590506) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.

Molecular Properties

Compound Name(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
PubChem CID42590506
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@H]2c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C27H21FN4O3/c1-31-26(34)24-19(16-10-12-18(13-11-16)35-15-17-6-2-3-7-20(17)28)14-23(33)30-25(24)32-22-9-5-4-8-21(22)29-27(31)32/h2-13,19H,14-15H2,1H3,(H,30,33)/t19-/m0/s1
InChIKeyNOLQAIAOFHZVHM-IBGZPJMESA-N
XLogP4.38
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione with MolForge

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Related Compounds

(6R)-9-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 7327335
1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893227
(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 42556449
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1006631
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871277
(4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136766602
(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 7335808
4-[(4S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 136716304
5-[4-[(2-methylphenyl)methoxy]phenyl]-2-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652561
3-methyl-4-[4-[(2-methylphenyl)methoxy]phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964850
(5R)-5-(3-bromo-4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080504
2-amino-5-[4-[(2-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621321

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The IUPAC name of (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (CID 42590506) is (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.
What is the SMILES notation for (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The canonical SMILES for (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@H]2c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The InChIKey is NOLQAIAOFHZVHM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-31-26(34)24-19(16-10-12-18(13-11-16)35-15-17-6-2-3-7-20(17)28)14-23(33)30-25(24)32-22-9-5-4-8-21(22)29-27(31)32/h2-13,19H,14-15H2,1H3,(H,30,33)/t19-/m0/s1.
What are the key properties of (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione has a molecular weight of 468.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is sourced from PubChem (CID 42590506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).