12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid

C23H27ClF2N6O4 — CID 170357010

IUPAC12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
SMILESCC1Oc2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2CCN(C(=O)O)C(C)C12
InChIInChI=1S/C23H27ClF2N6O4/c1-11-17-12(2)36-20-14-16(15(26)18(24)28-20)27-21(29-19(14)32(17)7-6-31(11)22(33)34)35-10-23-4-3-5-30(23)9-13(25)8-23/h11-13,17H,3-10H2,1-2H3,(H,33,34)/t11?,12?,13-,17?,23+/m1/s1
InChIKeyLJILJXFMMDHTGI-GIYZDTBTSA-N
MW524.96 g/mol
LogP3.11
Rot. Bonds3

About 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid

12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid (PubChem CID 170357010) has the molecular formula C23H27ClF2N6O4 and a molecular weight of 524.96 g/mol. Its IUPAC name is 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
PubChem CID170357010
Molecular FormulaC23H27ClF2N6O4
Molecular Weight524.96 g/mol
Exact Mass524.18
IUPAC Name12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
SMILESCC1Oc2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2CCN(C(=O)O)C(C)C12
InChIInChI=1S/C23H27ClF2N6O4/c1-11-17-12(2)36-20-14-16(15(26)18(24)28-20)27-21(29-19(14)32(17)7-6-31(11)22(33)34)35-10-23-4-3-5-30(23)9-13(25)8-23/h11-13,17H,3-10H2,1-2H3,(H,33,34)/t11?,12?,13-,17?,23+/m1/s1
InChIKeyLJILJXFMMDHTGI-GIYZDTBTSA-N
XLogP3.11
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The IUPAC name of 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid (CID 170357010) is 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid.
What is the SMILES notation for 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The canonical SMILES for 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid is CC1Oc2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2CCN(C(=O)O)C(C)C12.
What is the InChIKey of 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The InChIKey is LJILJXFMMDHTGI-GIYZDTBTSA-N. The full InChI is InChI=1S/C23H27ClF2N6O4/c1-11-17-12(2)36-20-14-16(15(26)18(24)28-20)27-21(29-19(14)32(17)7-6-31(11)22(33)34)35-10-23-4-3-5-30(23)9-13(25)8-23/h11-13,17H,3-10H2,1-2H3,(H,33,34)/t11?,12?,13-,17?,23+/m1/s1.
What are the key properties of 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid has a molecular weight of 524.96 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid is sourced from PubChem (CID 170357010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).