(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine

C24H25FN6O2 — CID 166833518

IUPAC(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine
SMILES[H]/N=C1C(=N/NC)\Cc2onc(CC3CC3)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2\1
InChIInChI=1S/C24H25FN6O2/c1-12-17-9-15(25)5-6-16(17)23(26)19(30-28-2)10-20-22(18(31-33-20)7-13-3-4-13)14-8-21(32-12)24(27)29-11-14/h5-6,8-9,11-13,26,28H,3-4,7,10H2,1-2H3,(H2,27,29)/b26-23-,30-19-/t12-/m1/s1
InChIKeyWKLQANXNSHAVHG-LRPMYZCKSA-N
MW448.50 g/mol
LogP4.05
Rot. Bonds3

About (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine

(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine (PubChem CID 166833518) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine.

Molecular Properties

Compound Name(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine
PubChem CID166833518
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine
SMILES[H]/N=C1C(=N/NC)\Cc2onc(CC3CC3)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2\1
InChIInChI=1S/C24H25FN6O2/c1-12-17-9-15(25)5-6-16(17)23(26)19(30-28-2)10-20-22(18(31-33-20)7-13-3-4-13)14-8-21(32-12)24(27)29-11-14/h5-6,8-9,11-13,26,28H,3-4,7,10H2,1-2H3,(H2,27,29)/b26-23-,30-19-/t12-/m1/s1
InChIKeyWKLQANXNSHAVHG-LRPMYZCKSA-N
XLogP4.05
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine?
The IUPAC name of (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine (CID 166833518) is (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine.
What is the SMILES notation for (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine?
The canonical SMILES for (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine is [H]/N=C1C(=N/NC)\Cc2onc(CC3CC3)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2\1.
What is the InChIKey of (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine?
The InChIKey is WKLQANXNSHAVHG-LRPMYZCKSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-12-17-9-15(25)5-6-16(17)23(26)19(30-28-2)10-20-22(18(31-33-20)7-13-3-4-13)14-8-21(32-12)24(27)29-11-14/h5-6,8-9,11-13,26,28H,3-4,7,10H2,1-2H3,(H2,27,29)/b26-23-,30-19-/t12-/m1/s1.
What are the key properties of (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine?
(8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine has a molecular weight of 448.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,16R)-3-(cyclopropylmethyl)-13-fluoro-9-imino-16-methyl-8-(methylhydrazinylidene)-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-19-amine is sourced from PubChem (CID 166833518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).