(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C33H40FN7O5 — CID 157013147

IUPAC(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
InChIInChI=1S/C33H40FN7O5/c1-21(2)31-33(44)36-12-4-14-40-16-13-35-32(40)22-6-9-26(45-3)27(18-22)46-17-5-15-41(20-29(42)39-31)30(43)11-10-28-37-24-8-7-23(34)19-25(24)38-28/h6-9,13,16,18-19,21,31H,4-5,10-12,14-15,17,20H2,1-3H3,(H,36,44)(H,37,38)(H,39,42)/t31-/m1/s1
InChIKeyOIUWXXBZHWVXNA-WJOKGBTCSA-N
MW633.73 g/mol
LogP3.47
Rot. Bonds5

About (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 157013147) has the molecular formula C33H40FN7O5 and a molecular weight of 633.73 g/mol. Its IUPAC name is (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

Compound Name(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
PubChem CID157013147
Molecular FormulaC33H40FN7O5
Molecular Weight633.73 g/mol
Exact Mass633.31
IUPAC Name(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
InChIInChI=1S/C33H40FN7O5/c1-21(2)31-33(44)36-12-4-14-40-16-13-35-32(40)22-6-9-26(45-3)27(18-22)46-17-5-15-41(20-29(42)39-31)30(43)11-10-28-37-24-8-7-23(34)19-25(24)38-28/h6-9,13,16,18-19,21,31H,4-5,10-12,14-15,17,20H2,1-3H3,(H,36,44)(H,37,38)(H,39,42)/t31-/m1/s1
InChIKeyOIUWXXBZHWVXNA-WJOKGBTCSA-N
XLogP3.47
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The IUPAC name of (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 157013147) is (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.
What is the SMILES notation for (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The canonical SMILES for (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is COc1ccc2cc1OCCCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2.
What is the InChIKey of (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The InChIKey is OIUWXXBZHWVXNA-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40FN7O5/c1-21(2)31-33(44)36-12-4-14-40-16-13-35-32(40)22-6-9-26(45-3)27(18-22)46-17-5-15-41(20-29(42)39-31)30(43)11-10-28-37-24-8-7-23(34)19-25(24)38-28/h6-9,13,16,18-19,21,31H,4-5,10-12,14-15,17,20H2,1-3H3,(H,36,44)(H,37,38)(H,39,42)/t31-/m1/s1.
What are the key properties of (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
(12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 633.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 157013147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).