[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol

C22H24ClN5O3 — CID 126620609

IUPAC[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol
SMILESCc1nc2c(o1)CCN(c1cc(C(O)Nc3ccc(Cl)cn3)c3c(n1)CCOCC3)C2
InChIInChI=1S/C22H24ClN5O3/c1-13-25-18-12-28(7-4-19(18)31-13)21-10-16(15-5-8-30-9-6-17(15)26-21)22(29)27-20-3-2-14(23)11-24-20/h2-3,10-11,22,29H,4-9,12H2,1H3,(H,24,27)
InChIKeyVOTIFKNILAOJFT-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.21
Rot. Bonds4

About [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol

[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol (PubChem CID 126620609) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol
PubChem CID126620609
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol
SMILESCc1nc2c(o1)CCN(c1cc(C(O)Nc3ccc(Cl)cn3)c3c(n1)CCOCC3)C2
InChIInChI=1S/C22H24ClN5O3/c1-13-25-18-12-28(7-4-19(18)31-13)21-10-16(15-5-8-30-9-6-17(15)26-21)22(29)27-20-3-2-14(23)11-24-20/h2-3,10-11,22,29H,4-9,12H2,1H3,(H,24,27)
InChIKeyVOTIFKNILAOJFT-UHFFFAOYSA-N
XLogP3.21
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol?
The IUPAC name of [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol (CID 126620609) is [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol.
What is the SMILES notation for [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol?
The canonical SMILES for [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol is Cc1nc2c(o1)CCN(c1cc(C(O)Nc3ccc(Cl)cn3)c3c(n1)CCOCC3)C2.
What is the InChIKey of [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol?
The InChIKey is VOTIFKNILAOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-13-25-18-12-28(7-4-19(18)31-13)21-10-16(15-5-8-30-9-6-17(15)26-21)22(29)27-20-3-2-14(23)11-24-20/h2-3,10-11,22,29H,4-9,12H2,1H3,(H,24,27).
What are the key properties of [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol?
[(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol has a molecular weight of 441.92 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)amino]-[2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]methanol is sourced from PubChem (CID 126620609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).