3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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

C24H24FN7O — CID 166559793

IUPAC3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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
SMILESCc1nn(CC2CC2)c2c1Cc1nn(C)nc1-c1ccc(F)cc1COc1cc-2cnc1N
InChIInChI=1S/C24H24FN7O/c1-13-19-9-20-22(30-31(2)29-20)18-6-5-17(25)7-16(18)12-33-21-8-15(10-27-24(21)26)23(19)32(28-13)11-14-3-4-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H2,26,27)
InChIKeyQLDOSXSTPCJKNN-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.66
Rot. Bonds2

About 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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

3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 166559793) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 Name3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 CID166559793
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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
SMILESCc1nn(CC2CC2)c2c1Cc1nn(C)nc1-c1ccc(F)cc1COc1cc-2cnc1N
InChIInChI=1S/C24H24FN7O/c1-13-19-9-20-22(30-31(2)29-20)18-6-5-17(25)7-16(18)12-33-21-8-15(10-27-24(21)26)23(19)32(28-13)11-14-3-4-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H2,26,27)
InChIKeyQLDOSXSTPCJKNN-UHFFFAOYSA-N
XLogP3.66
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 166559793) is 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 Cc1nn(CC2CC2)c2c1Cc1nn(C)nc1-c1ccc(F)cc1COc1cc-2cnc1N.
What is the InChIKey of 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 QLDOSXSTPCJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-13-19-9-20-22(30-31(2)29-20)18-6-5-17(25)7-16(18)12-33-21-8-15(10-27-24(21)26)23(19)32(28-13)11-14-3-4-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H2,26,27).
What are the key properties of 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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?
3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 445.50 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 166559793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).