(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C20H18ClFN4OS — CID 170726998

IUPAC(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C1CC1)N2Cc1ccccc1
InChIInChI=1S/C20H18ClFN4OS/c1-28-20-23-16-14-18(25-20)26(9-11-5-3-2-4-6-11)13(12-7-8-12)10-27-19(14)24-17(21)15(16)22/h2-6,12-13H,7-10H2,1H3/t13-/m1/s1
InChIKeyRKSSQRVRXXGAKP-CYBMUJFWSA-N
MW416.91 g/mol
LogP4.72
Rot. Bonds4

About (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726998) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726998
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C1CC1)N2Cc1ccccc1
InChIInChI=1S/C20H18ClFN4OS/c1-28-20-23-16-14-18(25-20)26(9-11-5-3-2-4-6-11)13(12-7-8-12)10-27-19(14)24-17(21)15(16)22/h2-6,12-13H,7-10H2,1H3/t13-/m1/s1
InChIKeyRKSSQRVRXXGAKP-CYBMUJFWSA-N
XLogP4.72
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726998) is (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C1CC1)N2Cc1ccccc1.
What is the InChIKey of (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is RKSSQRVRXXGAKP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-28-20-23-16-14-18(25-20)26(9-11-5-3-2-4-6-11)13(12-7-8-12)10-27-19(14)24-17(21)15(16)22/h2-6,12-13H,7-10H2,1H3/t13-/m1/s1.
What are the key properties of (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 416.91 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-13-benzyl-7-chloro-12-cyclopropyl-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 170726998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).