(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

C17H19F3N6O2 — CID 170396359

IUPAC(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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(C2CC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1
InChIKeyDVQWRJICPNPVFF-JOYOIKCWSA-N
MW396.37 g/mol
LogP2.90
Rot. Bonds1

About (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 170396359) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 CID170396359
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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(C2CC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1
InChIKeyDVQWRJICPNPVFF-JOYOIKCWSA-N
XLogP2.90
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 170396359) is (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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(C2CC2)c2c1OC[C@@H]1COC[C@H]1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 DVQWRJICPNPVFF-JOYOIKCWSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1.
What are the key properties of (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 396.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-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 170396359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).