(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate

C27H25F3N2O6 — CID 156719378

IUPAC(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate
SMILESC=C(/C=C\C(=C)OC(F)(F)F)NC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C27H25F3N2O6/c1-15(4-5-16(2)38-27(28,29)30)31-26(33)37-25-20-13-32-9-8-18-11-23-24(36-14-35-23)12-19(18)21(32)10-17(20)6-7-22(25)34-3/h4-7,11-12,21H,1-2,8-10,13-14H2,3H3,(H,31,33)/b5-4-
InChIKeyMHTIZHAJKHMFFK-PLNGDYQASA-N
MW530.50 g/mol
LogP5.29
Rot. Bonds6

About (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate

(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate (PubChem CID 156719378) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate.

Molecular Properties

Compound Name(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate
PubChem CID156719378
Molecular FormulaC27H25F3N2O6
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Name(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate
SMILESC=C(/C=C\C(=C)OC(F)(F)F)NC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C27H25F3N2O6/c1-15(4-5-16(2)38-27(28,29)30)31-26(33)37-25-20-13-32-9-8-18-11-23-24(36-14-35-23)12-19(18)21(32)10-17(20)6-7-22(25)34-3/h4-7,11-12,21H,1-2,8-10,13-14H2,3H3,(H,31,33)/b5-4-
InChIKeyMHTIZHAJKHMFFK-PLNGDYQASA-N
XLogP5.29
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate with MolForge

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Related Compounds

(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 164611088
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 139600560
propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324157
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
CID 164619697
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 3,4,5-trimethoxybenzoate
CID 89454417
6-[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy]-5-methylpyridin-3-amine
CID 46834581
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
CID 89454353
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 86579828
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855

Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate?
The IUPAC name of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate (CID 156719378) is (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate.
What is the SMILES notation for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate?
The canonical SMILES for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate is C=C(/C=C\C(=C)OC(F)(F)F)NC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate?
The InChIKey is MHTIZHAJKHMFFK-PLNGDYQASA-N. The full InChI is InChI=1S/C27H25F3N2O6/c1-15(4-5-16(2)38-27(28,29)30)31-26(33)37-25-20-13-32-9-8-18-11-23-24(36-14-35-23)12-19(18)21(32)10-17(20)6-7-22(25)34-3/h4-7,11-12,21H,1-2,8-10,13-14H2,3H3,(H,31,33)/b5-4-.
What are the key properties of (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate?
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate has a molecular weight of 530.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate is sourced from PubChem (CID 156719378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).