(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol

C18H18F3N5O2 — CID 162786198

IUPAC(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol
SMILESC[C@@H](n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1[C@@H](O)CC2)C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-7(18(19,20)21)26-9-4-5-10(27)12-14(25-28-15(12)8-2-3-8)11(9)13-16(22)23-6-24-17(13)26/h6-8,10,27H,2-5H2,1H3,(H2,22,23,24)/t7-,10+/m1/s1
InChIKeyIGQSEMYBZZOYCL-XCBNKYQSSA-N
MW393.37 g/mol
LogP3.65
Rot. Bonds2

About (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol

(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol (PubChem CID 162786198) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol.

Molecular Properties

Compound Name(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol
PubChem CID162786198
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol
SMILESC[C@@H](n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1[C@@H](O)CC2)C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-7(18(19,20)21)26-9-4-5-10(27)12-14(25-28-15(12)8-2-3-8)11(9)13-16(22)23-6-24-17(13)26/h6-8,10,27H,2-5H2,1H3,(H2,22,23,24)/t7-,10+/m1/s1
InChIKeyIGQSEMYBZZOYCL-XCBNKYQSSA-N
XLogP3.65
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol?
The IUPAC name of (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol (CID 162786198) is (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol.
What is the SMILES notation for (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol?
The canonical SMILES for (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol is C[C@@H](n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1[C@@H](O)CC2)C(F)(F)F.
What is the InChIKey of (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol?
The InChIKey is IGQSEMYBZZOYCL-XCBNKYQSSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-7(18(19,20)21)26-9-4-5-10(27)12-14(25-28-15(12)8-2-3-8)11(9)13-16(22)23-6-24-17(13)26/h6-8,10,27H,2-5H2,1H3,(H2,22,23,24)/t7-,10+/m1/s1.
What are the key properties of (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol?
(7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol has a molecular weight of 393.37 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-16-amino-5-cyclopropyl-11-[(2R)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol is sourced from PubChem (CID 162786198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).