(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione

C33H35F3N4O4 — CID 146116986

IUPAC(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
SMILESO=C1NCCN(CCCc2ccccc2)CC(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C33H35F3N4O4/c34-33(35,36)26-13-14-29-28(20-26)31(42)37-15-17-38(16-7-10-24-8-3-1-4-9-24)22-30(41)40-19-18-39(21-27(40)23-44-29)32(43)25-11-5-2-6-12-25/h1-6,8-9,11-14,20,27H,7,10,15-19,21-23H2,(H,37,42)/t27-/m0/s1
InChIKeyFNURCTHIXRGMNK-MHZLTWQESA-N
MW608.66 g/mol
LogP4.12
Rot. Bonds5

About (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione

(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione (PubChem CID 146116986) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione.

Molecular Properties

Compound Name(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
PubChem CID146116986
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
SMILESO=C1NCCN(CCCc2ccccc2)CC(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C33H35F3N4O4/c34-33(35,36)26-13-14-29-28(20-26)31(42)37-15-17-38(16-7-10-24-8-3-1-4-9-24)22-30(41)40-19-18-39(21-27(40)23-44-29)32(43)25-11-5-2-6-12-25/h1-6,8-9,11-14,20,27H,7,10,15-19,21-23H2,(H,37,42)/t27-/m0/s1
InChIKeyFNURCTHIXRGMNK-MHZLTWQESA-N
XLogP4.12
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.66
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione with MolForge

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Related Compounds

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CID 146117007
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Frequently Asked Questions

What is the IUPAC name of (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The IUPAC name of (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione (CID 146116986) is (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione.
What is the SMILES notation for (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The canonical SMILES for (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione is O=C1NCCN(CCCc2ccccc2)CC(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2COc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The InChIKey is FNURCTHIXRGMNK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35F3N4O4/c34-33(35,36)26-13-14-29-28(20-26)31(42)37-15-17-38(16-7-10-24-8-3-1-4-9-24)22-30(41)40-19-18-39(21-27(40)23-44-29)32(43)25-11-5-2-6-12-25/h1-6,8-9,11-14,20,27H,7,10,15-19,21-23H2,(H,37,42)/t27-/m0/s1.
What are the key properties of (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione has a molecular weight of 608.66 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione is sourced from PubChem (CID 146116986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).