3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C25H24F3N7O — CID 165003008

IUPAC3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C25H24F3N7O/c1-13-3-6-20-18(7-13)14(2)36-21-8-16(11-30-24(21)29)23-19(31-33-34(23)12-15-4-5-15)9-17-10-22(25(26,27)28)32-35(17)20/h3,6-8,10-11,14-15H,4-5,9,12H2,1-2H3,(H2,29,30)
InChIKeyVBBWYXCJFMOHOP-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.89
Rot. Bonds2

About 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165003008) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
PubChem CID165003008
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C25H24F3N7O/c1-13-3-6-20-18(7-13)14(2)36-21-8-16(11-30-24(21)29)23-19(31-33-34(23)12-15-4-5-15)9-17-10-22(25(26,27)28)32-35(17)20/h3,6-8,10-11,14-15H,4-5,9,12H2,1-2H3,(H2,29,30)
InChIKeyVBBWYXCJFMOHOP-UHFFFAOYSA-N
XLogP4.89
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 165003008) is 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2.
What is the InChIKey of 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is VBBWYXCJFMOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-13-3-6-20-18(7-13)14(2)36-21-8-16(11-30-24(21)29)23-19(31-33-34(23)12-15-4-5-15)9-17-10-22(25(26,27)28)32-35(17)20/h3,6-8,10-11,14-15H,4-5,9,12H2,1-2H3,(H2,29,30).
What are the key properties of 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 495.51 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165003008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).