9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C30H36FN7O2S — CID 170105513

IUPAC9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCN(C)C1CCN(c2ncc(-c3c(F)cc4ncc5c6c4c3OCC(C)(C)n6c(=O)n5C)cc2NSC2CC2)CC1
InChIInChI=1S/C30H36FN7O2S/c1-30(2)16-40-27-24(20(31)13-21-25(27)26-23(15-32-21)36(5)29(39)38(26)30)17-12-22(34-41-19-6-7-19)28(33-14-17)37-10-8-18(9-11-37)35(3)4/h12-15,18-19,34H,6-11,16H2,1-5H3
InChIKeyGGDNUEPECAFTFV-UHFFFAOYSA-N
MW577.73 g/mol
LogP4.97
Rot. Bonds6

About 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 170105513) has the molecular formula C30H36FN7O2S and a molecular weight of 577.73 g/mol. Its IUPAC name is 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID170105513
Molecular FormulaC30H36FN7O2S
Molecular Weight577.73 g/mol
Exact Mass577.26
IUPAC Name9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCN(C)C1CCN(c2ncc(-c3c(F)cc4ncc5c6c4c3OCC(C)(C)n6c(=O)n5C)cc2NSC2CC2)CC1
InChIInChI=1S/C30H36FN7O2S/c1-30(2)16-40-27-24(20(31)13-21-25(27)26-23(15-32-21)36(5)29(39)38(26)30)17-12-22(34-41-19-6-7-19)28(33-14-17)37-10-8-18(9-11-37)35(3)4/h12-15,18-19,34H,6-11,16H2,1-5H3
InChIKeyGGDNUEPECAFTFV-UHFFFAOYSA-N
XLogP4.97
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 170105513) is 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is CN(C)C1CCN(c2ncc(-c3c(F)cc4ncc5c6c4c3OCC(C)(C)n6c(=O)n5C)cc2NSC2CC2)CC1.
What is the InChIKey of 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is GGDNUEPECAFTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O2S/c1-30(2)16-40-27-24(20(31)13-21-25(27)26-23(15-32-21)36(5)29(39)38(26)30)17-12-22(34-41-19-6-7-19)28(33-14-17)37-10-8-18(9-11-37)35(3)4/h12-15,18-19,34H,6-11,16H2,1-5H3.
What are the key properties of 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 577.73 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 170105513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).