1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol

C24H26FN5O3 — CID 130272472

IUPAC1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
SMILESC=C(C)O/N=C(/C)Cc1cc(F)c2nc(N3CCC(O)C3)n3c2c1OCC3c1cccnc1
InChIInChI=1S/C24H26FN5O3/c1-14(2)33-28-15(3)9-17-10-19(25)21-22-23(17)32-13-20(16-5-4-7-26-11-16)30(22)24(27-21)29-8-6-18(31)12-29/h4-5,7,10-11,18,20,31H,1,6,8-9,12-13H2,2-3H3/b28-15-
InChIKeyCYKIBGCZZJDPEX-MBTHVWNTSA-N
MW451.50 g/mol
LogP3.59
Rot. Bonds6

About 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol

1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol (PubChem CID 130272472) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
PubChem CID130272472
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
SMILESC=C(C)O/N=C(/C)Cc1cc(F)c2nc(N3CCC(O)C3)n3c2c1OCC3c1cccnc1
InChIInChI=1S/C24H26FN5O3/c1-14(2)33-28-15(3)9-17-10-19(25)21-22-23(17)32-13-20(16-5-4-7-26-11-16)30(22)24(27-21)29-8-6-18(31)12-29/h4-5,7,10-11,18,20,31H,1,6,8-9,12-13H2,2-3H3/b28-15-
InChIKeyCYKIBGCZZJDPEX-MBTHVWNTSA-N
XLogP3.59
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol (CID 130272472) is 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol is C=C(C)O/N=C(/C)Cc1cc(F)c2nc(N3CCC(O)C3)n3c2c1OCC3c1cccnc1.
What is the InChIKey of 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?
The InChIKey is CYKIBGCZZJDPEX-MBTHVWNTSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14(2)33-28-15(3)9-17-10-19(25)21-22-23(17)32-13-20(16-5-4-7-26-11-16)30(22)24(27-21)29-8-6-18(31)12-29/h4-5,7,10-11,18,20,31H,1,6,8-9,12-13H2,2-3H3/b28-15-.
What are the key properties of 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol?
1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol has a molecular weight of 451.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130272472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).