6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C30H31ClFN3O3 — CID 110075550

IUPAC6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCn1cc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C30H31ClFN3O3/c1-34-18-21(24-17-23(32)11-12-26(24)34)19-35-14-6-2-3-7-15-37-28-8-4-5-9-29(28)38-27-13-10-22(31)16-25(27)33-30(36)20-35/h4-5,8-13,16-18H,2-3,6-7,14-15,19-20H2,1H3,(H,33,36)
InChIKeySWWFPNLNKJLPLO-UHFFFAOYSA-N
MW536.05 g/mol
LogP7.16
Rot. Bonds2

About 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110075550) has the molecular formula C30H31ClFN3O3 and a molecular weight of 536.05 g/mol. Its IUPAC name is 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110075550
Molecular FormulaC30H31ClFN3O3
Molecular Weight536.05 g/mol
Exact Mass535.20
IUPAC Name6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCn1cc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C30H31ClFN3O3/c1-34-18-21(24-17-23(32)11-12-26(24)34)19-35-14-6-2-3-7-15-37-28-8-4-5-9-29(28)38-27-13-10-22(31)16-25(27)33-30(36)20-35/h4-5,8-13,16-18H,2-3,6-7,14-15,19-20H2,1H3,(H,33,36)
InChIKeySWWFPNLNKJLPLO-UHFFFAOYSA-N
XLogP7.16
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110075550) is 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is Cn1cc(CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21.
What is the InChIKey of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is SWWFPNLNKJLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O3/c1-34-18-21(24-17-23(32)11-12-26(24)34)19-35-14-6-2-3-7-15-37-28-8-4-5-9-29(28)38-27-13-10-22(31)16-25(27)33-30(36)20-35/h4-5,8-13,16-18H,2-3,6-7,14-15,19-20H2,1H3,(H,33,36).
What are the key properties of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 536.05 g/mol, XLogP of 7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110075550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).