(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol

C18H19F6N5O3 — CID 163376960

IUPAC(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCOC[C@@H]1CCCN21
InChIInChI=1S/C18H19F6N5O3/c19-17(20,21)10-7-11(25)12-14-27-28-15(32-14)16(30,18(22,23)24)4-2-6-31-8-9-3-1-5-29(9)13(10)26-12/h7,9,30H,1-6,8,25H2/t9-,16?/m0/s1
InChIKeyOZBXGWVNBDGLTL-XUOZKRPMSA-N
MW467.37 g/mol
LogP3.26
Rot. Bonds

About (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol

(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol (PubChem CID 163376960) has the molecular formula C18H19F6N5O3 and a molecular weight of 467.37 g/mol. Its IUPAC name is (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol.

Molecular Properties

Compound Name(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
PubChem CID163376960
Molecular FormulaC18H19F6N5O3
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCOC[C@@H]1CCCN21
InChIInChI=1S/C18H19F6N5O3/c19-17(20,21)10-7-11(25)12-14-27-28-15(32-14)16(30,18(22,23)24)4-2-6-31-8-9-3-1-5-29(9)13(10)26-12/h7,9,30H,1-6,8,25H2/t9-,16?/m0/s1
InChIKeyOZBXGWVNBDGLTL-XUOZKRPMSA-N
XLogP3.26
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The IUPAC name of (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol (CID 163376960) is (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol.
What is the SMILES notation for (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The canonical SMILES for (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCOC[C@@H]1CCCN21.
What is the InChIKey of (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
The InChIKey is OZBXGWVNBDGLTL-XUOZKRPMSA-N. The full InChI is InChI=1S/C18H19F6N5O3/c19-17(20,21)10-7-11(25)12-14-27-28-15(32-14)16(30,18(22,23)24)4-2-6-31-8-9-3-1-5-29(9)13(10)26-12/h7,9,30H,1-6,8,25H2/t9-,16?/m0/s1.
What are the key properties of (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol?
(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol has a molecular weight of 467.37 g/mol, XLogP of 3.26, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol is sourced from PubChem (CID 163376960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).