5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

C22H20ClFN6O — CID 176959145

IUPAC5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(Cl)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C22H20ClFN6O/c1-3-30-20-12-8-18(22(25)26-9-12)31-11-14-6-15(24)4-5-16(14)19-13(10-29(2)27-19)7-17(20)21(23)28-30/h4-6,8-10H,3,7,11H2,1-2H3,(H2,25,26)
InChIKeyRMKXBINXIAUWTI-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.22
Rot. Bonds1

About 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 176959145) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID176959145
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(Cl)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C22H20ClFN6O/c1-3-30-20-12-8-18(22(25)26-9-12)31-11-14-6-15(24)4-5-16(14)19-13(10-29(2)27-19)7-17(20)21(23)28-30/h4-6,8-10H,3,7,11H2,1-2H3,(H2,25,26)
InChIKeyRMKXBINXIAUWTI-UHFFFAOYSA-N
XLogP4.22
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (CID 176959145) is 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is CCn1nc(Cl)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-c1nn(C)cc1C2.
What is the InChIKey of 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is RMKXBINXIAUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c1-3-30-20-12-8-18(22(25)26-9-12)31-11-14-6-15(24)4-5-16(14)19-13(10-29(2)27-19)7-17(20)21(23)28-30/h4-6,8-10H,3,7,11H2,1-2H3,(H2,25,26).
What are the key properties of 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 438.89 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 176959145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).