17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

C27H29F6N5O3 — CID 169136836

IUPAC17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESCC(C)(C)c1cccc(CN2CCCCCC(O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3N)C2=O)c1
InChIInChI=1S/C27H29F6N5O3/c1-24(2,3)16-9-7-8-15(12-16)14-38-11-6-4-5-10-25(40,27(31,32)33)23-37-36-21(41-23)20-18(34)13-17(26(28,29)30)19(35-20)22(38)39/h7-9,12-13,40H,4-6,10-11,14,34H2,1-3H3
InChIKeyOHUZMWYHGFISTA-UHFFFAOYSA-N
MW585.55 g/mol
LogP6.00
Rot. Bonds2

About 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (PubChem CID 169136836) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.

Molecular Properties

Compound Name17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
PubChem CID169136836
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Name17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESCC(C)(C)c1cccc(CN2CCCCCC(O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3N)C2=O)c1
InChIInChI=1S/C27H29F6N5O3/c1-24(2,3)16-9-7-8-15(12-16)14-38-11-6-4-5-10-25(40,27(31,32)33)23-37-36-21(41-23)20-18(34)13-17(26(28,29)30)19(35-20)22(38)39/h7-9,12-13,40H,4-6,10-11,14,34H2,1-3H3
InChIKeyOHUZMWYHGFISTA-UHFFFAOYSA-N
XLogP6.00
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one with MolForge

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Related Compounds

(6R)-17-amino-12-[(3-cyclopropylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136871
(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137399
(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137010
(6R)-17-amino-12-(2,2-dimethylpropyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137414
(6R)-17-amino-12-(cyclopropylmethyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137123
(6R)-17-amino-12-[(5-cyclopropyl-2-fluorophenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137267
17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
CID 169136745
17-amino-12-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137052
(6R)-17-amino-12-(4-tert-butylcyclohexyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137046
(6R)-17-amino-12-[[3-[1-[[(6R)-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]amino]-2-methylpropan-2-yl]phenyl]methyl]-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 166967015
17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one;1-ethyl-4-fluorobenzene
CID 169137108
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
CID 169137402

Frequently Asked Questions

What is the IUPAC name of 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The IUPAC name of 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (CID 169136836) is 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.
What is the SMILES notation for 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The canonical SMILES for 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is CC(C)(C)c1cccc(CN2CCCCCC(O)(C(F)(F)F)c3nnc(o3)-c3nc(c(C(F)(F)F)cc3N)C2=O)c1.
What is the InChIKey of 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The InChIKey is OHUZMWYHGFISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N5O3/c1-24(2,3)16-9-7-8-15(12-16)14-38-11-6-4-5-10-25(40,27(31,32)33)23-37-36-21(41-23)20-18(34)13-17(26(28,29)30)19(35-20)22(38)39/h7-9,12-13,40H,4-6,10-11,14,34H2,1-3H3.
What are the key properties of 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one has a molecular weight of 585.55 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is sourced from PubChem (CID 169136836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).