(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

C19H23F3N6O — CID 177292581

IUPAC(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCc1nn(C2CCC2)c2c1CC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C19H23F3N6O/c1-10-13-6-5-11-8-29-9-15(11)24-16-14(19(20,21)22)7-23-18(25-16)26-17(13)28(27-10)12-3-2-4-12/h7,11-12,15H,2-6,8-9H2,1H3,(H2,23,24,25,26)/t11-,15-/m1/s1
InChIKeyOZHCUULAIKCTAI-IAQYHMDHSA-N
MW408.43 g/mol
LogP3.84
Rot. Bonds1

About (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (PubChem CID 177292581) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.

Molecular Properties

Compound Name(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
PubChem CID177292581
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCc1nn(C2CCC2)c2c1CC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C19H23F3N6O/c1-10-13-6-5-11-8-29-9-15(11)24-16-14(19(20,21)22)7-23-18(25-16)26-17(13)28(27-10)12-3-2-4-12/h7,11-12,15H,2-6,8-9H2,1H3,(H2,23,24,25,26)/t11-,15-/m1/s1
InChIKeyOZHCUULAIKCTAI-IAQYHMDHSA-N
XLogP3.84
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The IUPAC name of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (CID 177292581) is (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.
What is the SMILES notation for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The canonical SMILES for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is Cc1nn(C2CCC2)c2c1CC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The InChIKey is OZHCUULAIKCTAI-IAQYHMDHSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-10-13-6-5-11-8-29-9-15(11)24-16-14(19(20,21)22)7-23-18(25-16)26-17(13)28(27-10)12-3-2-4-12/h7,11-12,15H,2-6,8-9H2,1H3,(H2,23,24,25,26)/t11-,15-/m1/s1.
What are the key properties of (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
(10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene has a molecular weight of 408.43 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-4-cyclobutyl-6-methyl-17-(trifluoromethyl)-12-oxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is sourced from PubChem (CID 177292581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).