(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

C22H32FN3O3 — CID 155998464

IUPAC(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESCc1n[nH]c(C)c1CN1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C22H32FN3O3/c1-15-19(16(2)25-24-15)13-26-10-5-3-4-6-17-12-18(23)7-8-22(17)29-14-21(28)20(27)9-11-26/h7-8,12,20-21,27-28H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyBWHZCQVYSKVTRL-LEWJYISDSA-N
MW405.51 g/mol
LogP2.88
Rot. Bonds2

About (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (PubChem CID 155998464) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
PubChem CID155998464
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESCc1n[nH]c(C)c1CN1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C22H32FN3O3/c1-15-19(16(2)25-24-15)13-26-10-5-3-4-6-17-12-18(23)7-8-22(17)29-14-21(28)20(27)9-11-26/h7-8,12,20-21,27-28H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyBWHZCQVYSKVTRL-LEWJYISDSA-N
XLogP2.88
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol with MolForge

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CID 2059012
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CID 45174022

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The IUPAC name of (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (CID 155998464) is (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.
What is the SMILES notation for (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The canonical SMILES for (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is Cc1n[nH]c(C)c1CN1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The InChIKey is BWHZCQVYSKVTRL-LEWJYISDSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-15-19(16(2)25-24-15)13-26-10-5-3-4-6-17-12-18(23)7-8-22(17)29-14-21(28)20(27)9-11-26/h7-8,12,20-21,27-28H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t20-,21+/m0/s1.
What are the key properties of (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
(4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol has a molecular weight of 405.51 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-16-fluoro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is sourced from PubChem (CID 155998464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).