(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine

C23H27FN6O — CID 155135169

IUPAC(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine
SMILESC=N/N=C\N1CC(/C(N)=C(C)/C=C(/C)N)=CC2=C1NCc1c(F)ccc3c1C(CO3)C2
InChIInChI=1S/C23H27FN6O/c1-13(6-14(2)25)22(26)16-7-15-8-17-11-31-20-5-4-19(24)18(21(17)20)9-28-23(15)30(10-16)12-29-27-3/h4-7,12,17,28H,3,8-11,25-26H2,1-2H3/b14-6-,22-13-,29-12-
InChIKeyWUWOFNOJIFIFQU-ZSWZYREYSA-N
MW422.51 g/mol
LogP2.99
Rot. Bonds4

About (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine (PubChem CID 155135169) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine
PubChem CID155135169
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine
SMILESC=N/N=C\N1CC(/C(N)=C(C)/C=C(/C)N)=CC2=C1NCc1c(F)ccc3c1C(CO3)C2
InChIInChI=1S/C23H27FN6O/c1-13(6-14(2)25)22(26)16-7-15-8-17-11-31-20-5-4-19(24)18(21(17)20)9-28-23(15)30(10-16)12-29-27-3/h4-7,12,17,28H,3,8-11,25-26H2,1-2H3/b14-6-,22-13-,29-12-
InChIKeyWUWOFNOJIFIFQU-ZSWZYREYSA-N
XLogP2.99
TPSA101.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine (CID 155135169) is (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine is C=N/N=C\N1CC(/C(N)=C(C)/C=C(/C)N)=CC2=C1NCc1c(F)ccc3c1C(CO3)C2.
What is the InChIKey of (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine?
The InChIKey is WUWOFNOJIFIFQU-ZSWZYREYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-13(6-14(2)25)22(26)16-7-15-8-17-11-31-20-5-4-19(24)18(21(17)20)9-28-23(15)30(10-16)12-29-27-3/h4-7,12,17,28H,3,8-11,25-26H2,1-2H3/b14-6-,22-13-,29-12-.
What are the key properties of (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine?
(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine has a molecular weight of 422.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 155135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).