(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone

C28H25ClFN7O3 — CID 171593232

IUPAC(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
SMILESCCOc1cc(-c2ccc(N3CC4COCC(C3)N4C(=O)c3c(F)cccc3Cl)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H25ClFN7O3/c1-2-40-19-8-20(26-21-10-32-33-27(21)34-36(26)13-19)16-6-7-24(31-9-16)35-11-17-14-39-15-18(12-35)37(17)28(38)25-22(29)4-3-5-23(25)30/h3-10,13,17-18H,2,11-12,14-15H2,1H3,(H,33,34)
InChIKeyRYSGYIHRHSLKJQ-UHFFFAOYSA-N
MW562.01 g/mol
LogP4.19
Rot. Bonds5

About (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone

(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone (PubChem CID 171593232) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
PubChem CID171593232
Molecular FormulaC28H25ClFN7O3
Molecular Weight562.01 g/mol
Exact Mass561.17
IUPAC Name(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
SMILESCCOc1cc(-c2ccc(N3CC4COCC(C3)N4C(=O)c3c(F)cccc3Cl)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H25ClFN7O3/c1-2-40-19-8-20(26-21-10-32-33-27(21)34-36(26)13-19)16-6-7-24(31-9-16)35-11-17-14-39-15-18(12-35)37(17)28(38)25-22(29)4-3-5-23(25)30/h3-10,13,17-18H,2,11-12,14-15H2,1H3,(H,33,34)
InChIKeyRYSGYIHRHSLKJQ-UHFFFAOYSA-N
XLogP4.19
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone (CID 171593232) is (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone is CCOc1cc(-c2ccc(N3CC4COCC(C3)N4C(=O)c3c(F)cccc3Cl)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The InChIKey is RYSGYIHRHSLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-2-40-19-8-20(26-21-10-32-33-27(21)34-36(26)13-19)16-6-7-24(31-9-16)35-11-17-14-39-15-18(12-35)37(17)28(38)25-22(29)4-3-5-23(25)30/h3-10,13,17-18H,2,11-12,14-15H2,1H3,(H,33,34).
What are the key properties of (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone has a molecular weight of 562.01 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone is sourced from PubChem (CID 171593232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).