N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

C33H40ClFN4O6 — CID 122165295

IUPACN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
InChIInChI=1S/C33H40ClFN4O6/c34-25-7-5-21(17-26(25)35)19-38-12-13-39-28(20-38)32(41)36-18-30-27(37-31(40)22-9-14-43-15-10-22)8-6-23(45-30)11-16-44-29-4-2-1-3-24(29)33(39)42/h1-5,7,17,22-23,27-28,30H,6,8-16,18-20H2,(H,36,41)(H,37,40)/t23-,27+,28-,30+/m0/s1
InChIKeyIIIPKIPRHJLRTN-HNJXHNCJSA-N
MW643.16 g/mol
LogP3.16
Rot. Bonds4

About N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (PubChem CID 122165295) has the molecular formula C33H40ClFN4O6 and a molecular weight of 643.16 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
PubChem CID122165295
Molecular FormulaC33H40ClFN4O6
Molecular Weight643.16 g/mol
Exact Mass642.26
IUPAC NameN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
InChIInChI=1S/C33H40ClFN4O6/c34-25-7-5-21(17-26(25)35)19-38-12-13-39-28(20-38)32(41)36-18-30-27(37-31(40)22-9-14-43-15-10-22)8-6-23(45-30)11-16-44-29-4-2-1-3-24(29)33(39)42/h1-5,7,17,22-23,27-28,30H,6,8-16,18-20H2,(H,36,41)(H,37,40)/t23-,27+,28-,30+/m0/s1
InChIKeyIIIPKIPRHJLRTN-HNJXHNCJSA-N
XLogP3.16
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.16
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The IUPAC name of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (CID 122165295) is N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1.
What is the InChIKey of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The InChIKey is IIIPKIPRHJLRTN-HNJXHNCJSA-N. The full InChI is InChI=1S/C33H40ClFN4O6/c34-25-7-5-21(17-26(25)35)19-38-12-13-39-28(20-38)32(41)36-18-30-27(37-31(40)22-9-14-43-15-10-22)8-6-23(45-30)11-16-44-29-4-2-1-3-24(29)33(39)42/h1-5,7,17,22-23,27-28,30H,6,8-16,18-20H2,(H,36,41)(H,37,40)/t23-,27+,28-,30+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide has a molecular weight of 643.16 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is sourced from PubChem (CID 122165295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).