20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

C23H31ClN2O2 — CID 56983187

IUPAC20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCC1CCC2C(C)(C)CC(N)CC23Oc2c(c(Cl)cc4c2CNC4=O)CC13C
InChIInChI=1S/C23H31ClN2O2/c1-12-5-6-18-21(2,3)8-13(25)9-23(18)22(12,4)10-15-17(24)7-14-16(19(15)28-23)11-26-20(14)27/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H,26,27)
InChIKeyNHNIJHRDUYGUBN-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.46
Rot. Bonds

About 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 56983187) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.

Molecular Properties

Compound Name20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID56983187
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCC1CCC2C(C)(C)CC(N)CC23Oc2c(c(Cl)cc4c2CNC4=O)CC13C
InChIInChI=1S/C23H31ClN2O2/c1-12-5-6-18-21(2,3)8-13(25)9-23(18)22(12,4)10-15-17(24)7-14-16(19(15)28-23)11-26-20(14)27/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H,26,27)
InChIKeyNHNIJHRDUYGUBN-UHFFFAOYSA-N
XLogP4.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The IUPAC name of 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 56983187) is 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.
What is the SMILES notation for 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The canonical SMILES for 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is CC1CCC2C(C)(C)CC(N)CC23Oc2c(c(Cl)cc4c2CNC4=O)CC13C.
What is the InChIKey of 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is NHNIJHRDUYGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-12-5-6-18-21(2,3)8-13(25)9-23(18)22(12,4)10-15-17(24)7-14-16(19(15)28-23)11-26-20(14)27/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H,26,27).
What are the key properties of 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one has a molecular weight of 402.97 g/mol, XLogP of 4.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-10-chloro-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is sourced from PubChem (CID 56983187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).