3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea

C23H33FN6O4 — CID 44505205

IUPAC3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1
InChIKeyVTXUSJLMEZRIOV-WWMYMODYSA-N
MW476.55 g/mol
LogP2.11
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea

3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea (PubChem CID 44505205) has the molecular formula C23H33FN6O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea
PubChem CID44505205
Molecular FormulaC23H33FN6O4
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1
InChIKeyVTXUSJLMEZRIOV-WWMYMODYSA-N
XLogP2.11
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea (CID 44505205) is 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea?
The InChIKey is VTXUSJLMEZRIOV-WWMYMODYSA-N. The full InChI is InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea?
3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea has a molecular weight of 476.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44505205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).