N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

C49H58Cl2F2N8O6 — CID 123996516

IUPACN-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
SMILESC=C(C(=O)Nc1cc(-c2ccc(F)c(NCC3COCC(C)(C)O3)c2)c(Cl)cn1)C1CNCC(C2CC(CNc3ccc(F)c(-c4cc(NC(=O)C5CNCCOC5)ncc4Cl)c3)CCO2)C1
InChIInChI=1S/C49H58Cl2F2N8O6/c1-28(47(62)60-45-16-36(39(50)23-58-45)30-4-6-42(53)43(14-30)57-22-35-26-65-27-49(2,3)67-35)31-13-32(20-55-19-31)44-12-29(8-10-66-44)18-56-34-5-7-41(52)38(15-34)37-17-46(59-24-40(37)51)61-48(63)33-21-54-9-11-64-25-33/h4-7,14-17,23-24,29,31-33,35,44,54-57H,1,8-13,18-22,25-27H2,2-3H3,(H,58,60,62)(H,59,61,63)
InChIKeyYTJGEKUBNYWRAF-UHFFFAOYSA-N
MW963.95 g/mol
LogP7.80
Rot. Bonds14

About N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (PubChem CID 123996516) has the molecular formula C49H58Cl2F2N8O6 and a molecular weight of 963.95 g/mol. Its IUPAC name is N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
PubChem CID123996516
Molecular FormulaC49H58Cl2F2N8O6
Molecular Weight963.95 g/mol
Exact Mass962.38
IUPAC NameN-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
SMILESC=C(C(=O)Nc1cc(-c2ccc(F)c(NCC3COCC(C)(C)O3)c2)c(Cl)cn1)C1CNCC(C2CC(CNc3ccc(F)c(-c4cc(NC(=O)C5CNCCOC5)ncc4Cl)c3)CCO2)C1
InChIInChI=1S/C49H58Cl2F2N8O6/c1-28(47(62)60-45-16-36(39(50)23-58-45)30-4-6-42(53)43(14-30)57-22-35-26-65-27-49(2,3)67-35)31-13-32(20-55-19-31)44-12-29(8-10-66-44)18-56-34-5-7-41(52)38(15-34)37-17-46(59-24-40(37)51)61-48(63)33-21-54-9-11-64-25-33/h4-7,14-17,23-24,29,31-33,35,44,54-57H,1,8-13,18-22,25-27H2,2-3H3,(H,58,60,62)(H,59,61,63)
InChIKeyYTJGEKUBNYWRAF-UHFFFAOYSA-N
XLogP7.80
TPSA169.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.95
LogP ≤ 57.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (CID 123996516) is N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is C=C(C(=O)Nc1cc(-c2ccc(F)c(NCC3COCC(C)(C)O3)c2)c(Cl)cn1)C1CNCC(C2CC(CNc3ccc(F)c(-c4cc(NC(=O)C5CNCCOC5)ncc4Cl)c3)CCO2)C1.
What is the InChIKey of N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?
The InChIKey is YTJGEKUBNYWRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58Cl2F2N8O6/c1-28(47(62)60-45-16-36(39(50)23-58-45)30-4-6-42(53)43(14-30)57-22-35-26-65-27-49(2,3)67-35)31-13-32(20-55-19-31)44-12-29(8-10-66-44)18-56-34-5-7-41(52)38(15-34)37-17-46(59-24-40(37)51)61-48(63)33-21-54-9-11-64-25-33/h4-7,14-17,23-24,29,31-33,35,44,54-57H,1,8-13,18-22,25-27H2,2-3H3,(H,58,60,62)(H,59,61,63).
What are the key properties of N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?
N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide has a molecular weight of 963.95 g/mol, XLogP of 7.80, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[5-[[2-[5-[3-[[5-chloro-4-[3-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]amino]-3-oxoprop-1-en-2-yl]piperidin-3-yl]oxan-4-yl]methylamino]-2-fluorophenyl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 123996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).