(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C26H22Cl2FN8O2+ — CID 169058640

IUPAC(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-[n+]3cnn[nH]3)ccc(Cl)c2F)C[C@H]2CC[C@H](c3nc(-c4ccnc(C5(O)CC5)c4)c(Cl)[nH]3)N12
InChIInChI=1S/C26H21Cl2FN8O2/c27-16-2-4-17(36-12-31-34-35-36)21(22(16)29)14-9-15-1-3-18(37(15)20(38)11-14)25-32-23(24(28)33-25)13-5-8-30-19(10-13)26(39)6-7-26/h2,4-5,8,10-12,15,18,39H,1,3,6-7,9H2,(H,30,32,33)/p+1/t15-,18-/m1/s1
InChIKeyWHXZWQXMSVNPHQ-CRAIPNDOSA-O
MW568.42 g/mol
LogP3.81
Rot. Bonds5

About (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058640) has the molecular formula C26H22Cl2FN8O2+ and a molecular weight of 568.42 g/mol. Its IUPAC name is (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058640
Molecular FormulaC26H22Cl2FN8O2+
Molecular Weight568.42 g/mol
Exact Mass567.12
IUPAC Name(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-[n+]3cnn[nH]3)ccc(Cl)c2F)C[C@H]2CC[C@H](c3nc(-c4ccnc(C5(O)CC5)c4)c(Cl)[nH]3)N12
InChIInChI=1S/C26H21Cl2FN8O2/c27-16-2-4-17(36-12-31-34-35-36)21(22(16)29)14-9-15-1-3-18(37(15)20(38)11-14)25-32-23(24(28)33-25)13-5-8-30-19(10-13)26(39)6-7-26/h2,4-5,8,10-12,15,18,39H,1,3,6-7,9H2,(H,30,32,33)/p+1/t15-,18-/m1/s1
InChIKeyWHXZWQXMSVNPHQ-CRAIPNDOSA-O
XLogP3.81
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058640) is (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-[n+]3cnn[nH]3)ccc(Cl)c2F)C[C@H]2CC[C@H](c3nc(-c4ccnc(C5(O)CC5)c4)c(Cl)[nH]3)N12.
What is the InChIKey of (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is WHXZWQXMSVNPHQ-CRAIPNDOSA-O. The full InChI is InChI=1S/C26H21Cl2FN8O2/c27-16-2-4-17(36-12-31-34-35-36)21(22(16)29)14-9-15-1-3-18(37(15)20(38)11-14)25-32-23(24(28)33-25)13-5-8-30-19(10-13)26(39)6-7-26/h2,4-5,8,10-12,15,18,39H,1,3,6-7,9H2,(H,30,32,33)/p+1/t15-,18-/m1/s1.
What are the key properties of (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 568.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-7-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-3-[5-chloro-4-[2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).