trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid

C25H25FN4O4 — CID 168754936

IUPACtrans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@]1(O)CC[C@@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)C1
InChIInChI=1S/C25H25FN4O4/c26-17-1-3-18(4-2-17)30-19-11-16-13-27-29-23(16)28-21(19)20(22(30)14-6-9-34-10-7-14)15-5-8-25(33,12-15)24(31)32/h1-4,11,13-15,33H,5-10,12H2,(H,31,32)(H,27,28,29)/t15-,25+/m1/s1
InChIKeyVERPRHDSLPJYFI-BZQUYTCOSA-N
MW464.50 g/mol
LogP4.02
Rot. Bonds4

About trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid (PubChem CID 168754936) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid
PubChem CID168754936
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Nametrans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@]1(O)CC[C@@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)C1
InChIInChI=1S/C25H25FN4O4/c26-17-1-3-18(4-2-17)30-19-11-16-13-27-29-23(16)28-21(19)20(22(30)14-6-9-34-10-7-14)15-5-8-25(33,12-15)24(31)32/h1-4,11,13-15,33H,5-10,12H2,(H,31,32)(H,27,28,29)/t15-,25+/m1/s1
InChIKeyVERPRHDSLPJYFI-BZQUYTCOSA-N
XLogP4.02
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid (CID 168754936) is trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid is O=C(O)[C@]1(O)CC[C@@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)C1.
What is the InChIKey of trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is VERPRHDSLPJYFI-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-17-1-3-18(4-2-17)30-19-11-16-13-27-29-23(16)28-21(19)20(22(30)14-6-9-34-10-7-14)15-5-8-25(33,12-15)24(31)32/h1-4,11,13-15,33H,5-10,12H2,(H,31,32)(H,27,28,29)/t15-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).