(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53339237) has the molecular formula C46H46F3N7O8S and a molecular weight of 913.98 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	53339237
Molecular Formula	C46H46F3N7O8S
Molecular Weight	913.98 g/mol
Exact Mass	913.31
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	CNC(=O)c1ccc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)CN3C2=O)cc1
InChI	InChI=1S/C46H46F3N7O8S/c1-50-40(57)27-15-19-30(20-16-27)51-34-11-6-4-2-3-5-9-29-24-45(29,44(60)55-65(61,62)32-21-22-32)54-41(58)35-23-31(25-56(35)43(34)59)63-42-38-37(33-10-7-8-12-36(33)64-38)52-39(53-42)26-13-17-28(18-14-26)46(47,48)49/h5,7-10,12-20,29,31-32,34-35,51H,2-4,6,11,21-25H2,1H3,(H,50,57)(H,54,58)(H,55,60)/b9-5-/t29-,31-,34+,35+,45-/m1/s1
InChIKey	ZPDLHMROLDVJGB-RSVNAETDSA-N
XLogP	6.25
TPSA	201.93 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.98
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53339237) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CNC(=O)c1ccc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)CN3C2=O)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ZPDLHMROLDVJGB-RSVNAETDSA-N. The full InChI is InChI=1S/C46H46F3N7O8S/c1-50-40(57)27-15-19-30(20-16-27)51-34-11-6-4-2-3-5-9-29-24-45(29,44(60)55-65(61,62)32-21-22-32)54-41(58)35-23-31(25-56(35)43(34)59)63-42-38-37(33-10-7-8-12-36(33)64-38)52-39(53-42)26-13-17-28(18-14-26)46(47,48)49/h5,7-10,12-20,29,31-32,34-35,51H,2-4,6,11,21-25H2,1H3,(H,50,57)(H,54,58)(H,55,60)/b9-5-/t29-,31-,34+,35+,45-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 913.98 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53339237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).